| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054921
BDB054921
|
BDBM50389763
CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
|
C22H21N3O5S2 471.560000 |
YEVSHPJPZMOPOG-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50389763; PubChem:CID70690939
|
Local ready
Direct docking supported
|
|
E3L054922
BDB054922
|
BDBM50389764
CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
|
C18H21N3O5S2 423.516000 |
RSFGEIMRRNTSHK-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50389764; PubChem:CID70697163
|
Local ready
Direct docking supported
|
|
E3L054923
BDB054923
|
BDBM50389765
CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
|
C21H23N3O5S2 461.565000 |
RJBHRIIEYCYSRK-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50389765; PubChem:CID70684617
|
Local ready
Direct docking supported
|
|
E3L054924
BDB054924
|
BDBM50389766
Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
|
C17H19N3O5S2 409.489000 |
ZZBJVVMXMMDHEW-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50389766; PubChem:CID70693080
|
Local ready
Direct docking supported
|
|
E3L054925
BDB054925
|
BDBM50389767
CC1(C)CC2CC(C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1
|
C22H24F3N3O5S2 531.578000 |
JTUQQNGPPZILDJ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50389767; PubChem:CID70682537
|
Local ready
Direct docking supported
|
|
E3L054926
BDB054926
|
BDBM50389768
CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
|
C23H29N3O5S2 491.635000 |
GMITTXRKDVNPGH-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50389768; PubChem:CID70682538
|
Local ready
Direct docking supported
|
|
E3L054927
BDB054927
|
BDBM50389975
Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
|
C16H18BrN7O 404.272000 |
GEATXDJAPAHPTP-FIDNZITISA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50389975; PubChem:CID68783839
|
Local ready
Direct docking supported
|
|
E3L054928
BDB054928
|
Rifamycin
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
|
C37H47NO12 697.778000 |
HJYYPODYNSCCOU-ODRIEIDWSA-N | P41182 | B-cell lymphoma 6 protein |
BindingDB, PubChem
BindingDB:BDBM50391000; PubChem:CID6324616
|
Local ready
Direct docking supported
|
|
E3L054929
BDB054929
|
BDBM50391056
COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1
|
C30H42N2O4S 526.743000 |
ANZROICTIIFGKZ-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50391056; PubChem:CID70689089
|
Local ready
Direct docking supported
|
|
E3L054930
BDB054930
|
BDBM50391057
COc1cccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)c1
|
C30H42N2O4S 526.743000 |
ZUEQERZRCCIEQQ-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50391057; PubChem:CID70695398
|
Local ready
Direct docking supported
|
|
E3L054931
BDB054931
|
BDBM50391220
CC(C)CCC(=O)NCCCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1COCCN1c1ncc(Cl)c(n1)N3
|
C29H39ClN6O5 587.121000 |
VNXJYWPLEPTIHF-JOCHJYFZSA-N | P41182 | B-cell lymphoma 6 protein |
BindingDB
BindingDB:BDBM50391220
|
Local ready
Direct docking supported
|
|
E3L054932
BDB054932
|
BDBM50391221
CC(C)CCC(=O)N1CCN2c3ncc(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4
|
C27H35ClN6O4 543.068000 |
GPOLUVUMJCGZBW-HXUWFJFHSA-N | P41182 | B-cell lymphoma 6 protein |
BindingDB
BindingDB:BDBM50391221
|
Local ready
Direct docking supported
|
|
E3L054933
BDB054933
|
BDBM50391222
CNC(=O)COc1cc2cc(Nc3nc(-n4nc(C)cc4C)ncc3Cl)ccc2n(C)c1=O
|
C22H22ClN7O3 467.917000 |
LKMCFDQRLWCOQA-UHFFFAOYSA-N | P41182 | B-cell lymphoma 6 protein |
BindingDB, PubChem
BindingDB:BDBM50391222; PubChem:CID135122660
|
Local ready
Direct docking supported
|
|
E3L054934
BDB054934
|
Boc-Phe-His-Leu-ol
CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C26H39N5O5 501.628000 |
YNCOBXXHBHZQFY-FKBYEOEOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50391336; PubChem:CID13420949
|
Local ready
Direct docking supported
|
|
E3L054935
BDB054935
|
BDBM50391337
CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
|
C27H41N5O4 499.656000 |
YWWNWOIUUDYXKA-MDNUFGMLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50391337; PubChem:CID44267805
|
Local ready
Direct docking supported
|
|
E3L054936
BDB054936
|
BDBM50391338
CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
|
C27H41N5O4 499.656000 |
ATSWANWTWIQIGM-RJGXRXQPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50391338; PubChem:CID44267824
|
Local ready
Direct docking supported
|
|
E3L054937
BDB054937
|
BDBM50391339
CC(C)C[C@H](CO)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
|
C27H41N5O4 499.656000 |
YWWNWOIUUDYXKA-YMPZKCBVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50391339; PubChem:CID44267838
|
Local ready
Direct docking supported
|
|
E3L054938
BDB054938
|
Tanshinone Iib
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
|
C19H18O4 310.349000 |
XDUXBBDRILEIEZ-UHFFFAOYSA-N | O75530 | Histone-lysine N-methyltransferase EZH2 |
BindingDB, PubChem
BindingDB:BDBM50391429; PubChem:CID318797
|
Local ready
Direct docking supported
|
|
E3L054939
BDB054939
|
Methyl Tanshinonate
COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
|
C20H18O5 338.359000 |
YFDKIHAZVQFLRC-FQEVSTJZSA-N | O75530 | Histone-lysine N-methyltransferase EZH2 |
BindingDB, PubChem
BindingDB:BDBM50391431; PubChem:CID14610613
|
Local ready
Direct docking supported
|
|
E3L054940
BDB054940
|
BDBM50391643
CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O
|
C25H25Cl2N5O4S 562.479000 |
UVBKNBPCVRBUTF-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50391643; PubChem:CID57496699
|
Local ready
Direct docking supported
|