| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043701
BDB043701
|
BDBM50011713
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C34H53N5O6 627.827000 |
RRTBHYJKYDWRDY-VFFRCKCKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50011713; PubChem:CID14212896
|
Local ready
Direct docking supported
|
|
E3L043702
BDB043702
|
BDBM50011714
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCOCc2ccccc2)C1=O
|
C42H58N6O7 758.961000 |
DHSAEYMRZMLXMP-LTLCPEALSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011714
|
Local ready
Direct docking supported
|
|
E3L043703
BDB043703
|
BDBM50011715
CN1CCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
|
C35H52N6O6 652.837000 |
SNOAGTBFNMJEBZ-DMCDOLBQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011715
|
Local ready
Direct docking supported
|
|
E3L043704
BDB043704
|
1-(4-Aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
Nc1ccc(C23CC2C(=O)NC3=O)cc1
|
C11H10N2O2 202.213000 |
SGGCPUGLXWOPAP-UHFFFAOYSA-N | Q16531, Q96SW2 | DNA damage-binding protein 1 |
BindingDB, PubChem
BindingDB:BDBM50011760; PubChem:CID14068934
|
Local ready
Direct docking supported
|
|
E3L043705
BDB043705
|
BDBM50011810
O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1
|
C25H18N2O4 410.429000 |
DTNOBSUPIZLBQI-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50011810; PubChem:CID90656006
|
Local ready
Direct docking supported
|
|
E3L043706
BDB043706
|
BDBM50011811
O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
|
C25H18N2O4 410.429000 |
LTAXJANBEUKPEG-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50011811; PubChem:CID86279340
|
Local ready
Direct docking supported
|
|
E3L043707
BDB043707
|
BDBM50011814
CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
|
C20H22N2O4 354.406000 |
PSDFBPHSZJSDLT-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50011814; PubChem:CID90656009
|
Local ready
Direct docking supported
|
|
E3L043708
BDB043708
|
BDBM50011816
O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
|
C22H20N2O4 376.412000 |
HVRGLVCTBPHXCT-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50011816; PubChem:CID90656011
|
Local ready
Direct docking supported
|
|
E3L043709
BDB043709
|
BDBM50011819
O=C(O)CCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
|
C23H22N2O4 390.439000 |
VLCVGZJISDPOCZ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50011819; PubChem:CID90656014
|
Local ready
Direct docking supported
|
|
E3L043710
BDB043710
|
Plumbagin
CC1=CC(=O)c2c(O)cccc2C1=O
|
C11H8O3 188.182000 |
VCMMXZQDRFWYSE-UHFFFAOYSA-N | Q09472, Q92831 | Histone acetyltransferase p300, Histone acetyltransferase KAT2B |
BindingDB, PubChem
BindingDB:BDBM50012070; PubChem:CID10205
|
Local ready
Direct docking supported
|
|
E3L043711
BDB043711
|
BDBM50012184
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
|
C16H10BrN3O2 356.179000 |
VJTWDKLJCDHHRX-FQJRYBMTSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50012184
|
Local ready
Direct docking supported
|
|
E3L043712
BDB043712
|
BDBM50012188
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
|
C16H10BrN3O2 356.179000 |
DDLZLOKCJHBUHD-WAVHTBQISA-N | O14965, P51948 | Cyclin-H, Aurora kinase A |
BindingDB
BindingDB:BDBM50012188
|
Local ready
Direct docking supported
|
|
E3L043713
BDB043713
|
BDBM50012246
COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
|
C31H50N4O9S 654.827000 |
IEWAGORIVPFRDB-FBHWMOSWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50012246; PubChem:CID44300955
|
Local ready
Direct docking supported
|
|
E3L043714
BDB043714
|
BDBM50012247
COC(=O)CCC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
|
C33H54N4O9S 682.881000 |
BGOKTPFTFAGFJJ-LFJUWLIVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50012247; PubChem:CID44300917
|
Local ready
Direct docking supported
|
|
E3L043715
BDB043715
|
BDBM50012249
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C
|
C33H54N4O9S 682.881000 |
FDETZHYAYLHPRH-XLJRMFMJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50012249
|
Local ready
Direct docking supported
|
|
E3L043716
BDB043716
|
BDBM50012250
COC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
|
C32H52N4O9S 668.854000 |
LHRPSJNSUVBZSV-WDZNRITISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50012250; PubChem:CID44300959
|
Local ready
Direct docking supported
|
|
E3L043717
BDB043717
|
BDBM50012251
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
|
C36H55N7O10S 777.942000 |
LCGRSLFZYGRZGX-BDTNELKKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50012251
|
Local ready
Direct docking supported
|
|
E3L043718
BDB043718
|
BDBM50012252
C=CCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
|
C33H52N4O9S 680.865000 |
UGLJRUMYBWSFLY-XLJRMFMJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50012252
|
Local ready
Direct docking supported
|
|
E3L043719
BDB043719
|
BDBM50012253
CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
|
C36H60N4O9S 724.962000 |
GELLBVGZLHOKSY-WGOIPULFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50012253; PubChem:CID44301266
|
Local ready
Direct docking supported
|
|
E3L043720
BDB043720
|
BDBM50012254
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)O
|
C30H48N4O9S 640.800000 |
AZPJRQASQKKGCQ-VVLGCECJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50012254; PubChem:CID44300956
|
Local ready
Direct docking supported
|