IDE

Reference Set (87 Compounds)

$NC(=O)CC[C@@H]1NC(=O)/C=C\C(=O)NNCCCC[C@@H](C(=O)O)NCCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC001772611540$

ZINC001772611540 (search)

NC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC000205546301

ZINC000205546301 (search)

$CCNC(=O)[C@H]1CCCNNC(=O)/C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)NCCCCN1 ZINC001772601404$

ZINC001772601404 (search)

C[C@@H]1NC(=O)/C=C/C(=O)N[C@@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC001772619981

ZINC001772619981 (search)

NC(=O)[C@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CO)NC(=O)/C=C/C(=O)N1 ZINC001772628552

ZINC001772628552 (search)

NCCCC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC000230523671

ZINC000230523671 (search)

NC(=O)[C@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](CCC(=O)O)NC(=O)/C=C/C(=O)N1 ZINC001772607934

ZINC001772607934 (search)

NC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C/C(=O)N1 ZINC000224892647

ZINC000224892647 (search)

CC1(C)NC(=O)/C=C/C(=O)N[C@@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC001772623905

ZINC001772623905 (search)

NC(=O)[C@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)CNC(=O)/C=C/C(=O)N1 ZINC001772618377

ZINC001772618377 (search)

NC(=O)CC[C@@H]1NC(=O)O[C@H]2CC[C@@H](N2)OC(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC001772615999

ZINC001772615999 (search)

Cc1ccc(N=Nc2c(O)ccc3nn[nH]c23)cc1 ZINC000261135394

ZINC000261135394 (search)

NC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C[C@@H](O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1 ZINC000206053517

ZINC000206053517 (search)

CCCC[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC1=O ZINC001772654875

ZINC001772654875 (search)

CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC1=O ZINC001772593675

ZINC001772593675 (search)

O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 ZINC000035024346

ZINC000035024346 (search)

O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009672471

ZINC000009672471 (search)

NC(=O)[C@@H]1CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/C(=O)N1 ZINC001772630294

ZINC001772630294 (search)

$NC(=O)CC[C@@H]1NC(=O)/C=C\C(=O)NNCCC[C@H](C(N)=O)NCCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC001772611466$

ZINC001772611466 (search)

NC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC001772621439

ZINC001772621439 (search)

CC[C@@H](C)[C@H](CNC)NC[C@@H](Cc1cccc2ccccc12)NCCc1cccc(C(F)(F)F)c1 ZINC000022938910

ZINC000022938910 (search)

CNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1 ZINC000022938858

ZINC000022938858 (search)

O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1 ZINC000253986470

ZINC000253986470 (search)

Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 ZINC000000228758

ZINC000000228758 (search)

COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1 ZINC000100330770

ZINC000100330770 (search)

$NC(=O)CC[C@@H]1NC(=O)/C=C\C(=O)NNCCCC[C@H](C(N)=O)NCCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC001772586956$

ZINC001772586956 (search)

CNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2 ZINC000022938880

ZINC000022938880 (search)

C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O ZINC000094437777

ZINC000094437777 (search)

CNC[C@H](Cc1ccccc1)NC[C@@H](Cc1cccc2ccccc12)NCCc1ccc(C)cc1 ZINC000022938830

ZINC000022938830 (search)

O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1 ZINC000004903889

ZINC000004903889 (search)

O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12 ZINC000253981510

ZINC000253981510 (search)

$CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000008035014$

ZINC000008035014 (search)

COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1 ZINC000100330758

ZINC000100330758 (search)

COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(F)c1 ZINC000015937402

ZINC000015937402 (search)

NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013662139

ZINC000013662139 (search)

COc1cccc(/C=N/Nc2ncnc3c2[nH]c2ccc(C)cc23)c1OC ZINC000101897011

ZINC000101897011 (search)

O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000003201720

ZINC000003201720 (search)

O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1 ZINC000009335490

ZINC000009335490 (search)

O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1 ZINC000036389229

ZINC000036389229 (search)

Clc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1 ZINC000002350132

ZINC000002350132 (search)

Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C ZINC000000835006

ZINC000000835006 (search)

CC1CCN(c2c(NCc3ccc(C(=O)N4c5ccccc5C[C@@H]4C)cc3)c(=O)c2=O)CC1 ZINC000020414767

ZINC000020414767 (search)

O=c1[nH]c2ccccc2c(O)c1O ZINC000008652339

ZINC000008652339 (search)

Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2)c1C ZINC000018008715

ZINC000018008715 (search)

Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1 ZINC000003206036

ZINC000003206036 (search)

Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 ZINC000008791861

ZINC000008791861 (search)

Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1 ZINC000003030659

ZINC000003030659 (search)

C=CCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ccccc2)cs1 ZINC000005962243

ZINC000005962243 (search)

O=C(Nc1cccc(C(F)(F)F)c1)c1csc(-c2ccncc2)n1 ZINC000001397252

ZINC000001397252 (search)

$Cc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1 ZINC000100141246$

ZINC000100141246 (search)

Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1 ZINC000002442663

ZINC000002442663 (search)

$COc1cc(/C=C2\SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1 ZINC000003454214$

ZINC000003454214 (search)

Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2)c1C ZINC000100559871

ZINC000100559871 (search)

Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1 ZINC000001390001

ZINC000001390001 (search)

CS(=O)(=O)c1ccc(N)c(SSc2cc(S(C)(=O)=O)ccc2N)c1 ZINC000005798529

ZINC000005798529 (search)

Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCOCC3)sc2n1 ZINC000020355518

ZINC000020355518 (search)

Cc1cccc(C(=O)Nc2ccnc(-c3ccncc3)n2)c1 ZINC000005755003

ZINC000005755003 (search)

COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O ZINC000011617263

ZINC000011617263 (search)

$N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1 ZINC000000520048$

ZINC000000520048 (search)

$CN1CCC/C1=C/C=C1\SC(=S)NC1=O ZINC000100123484$

ZINC000100123484 (search)

COc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1 ZINC000006945451

ZINC000006945451 (search)

$N#C/C(=C\c1ccc(N2CCCCC2)o1)C(N)=O ZINC000000303055$

ZINC000000303055 (search)

$CCN1/C(=C\C=C(C(C)=O)C(C)=O)Sc2ccccc21 ZINC000004117553$

ZINC000004117553 (search)

CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C ZINC000049952278

ZINC000049952278 (search)

CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1 ZINC000101482564

ZINC000101482564 (search)

O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2 ZINC000002356936

ZINC000002356936 (search)

Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000006088862

ZINC000006088862 (search)

CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S ZINC000001162058

ZINC000001162058 (search)

N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O ZINC000095585221

ZINC000095585221 (search)

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O ZINC000095581247

ZINC000095581247 (search)

N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO ZINC000095583984

ZINC000095583984 (search)

O=C(C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO ZINC000220841073

ZINC000220841073 (search)

N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O ZINC000095583270

ZINC000095583270 (search)

CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1 ZINC000095581965

ZINC000095581965 (search)

N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO ZINC000095584686

ZINC000095584686 (search)

C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1 ZINC000095585205

ZINC000095585205 (search)

CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O ZINC000095921402

ZINC000095921402 (search)

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O ZINC000095584019

ZINC000095584019 (search)

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095583477

ZINC000095583477 (search)

COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O ZINC000095921297

ZINC000095921297 (search)

CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1ccccc1 ZINC000146418272

ZINC000146418272 (search)

N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O ZINC000095582728

ZINC000095582728 (search)

COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCc1ccccc1)CC(=O)O ZINC000095921295

ZINC000095921295 (search)

COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1ccccc1 ZINC000095921296

ZINC000095921296 (search)

C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1 ZINC000095585656

ZINC000095585656 (search)

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(N)=O ZINC000095582077

ZINC000095582077 (search)

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O ZINC000095582644

ZINC000095582644 (search)