| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044901
BDB044901
|
BDBM50046801
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1ccnc1)Cc1ccccc1
|
C37H54N6O5S 694.943000 |
QDOFCNCIJARXPK-AJISXOSTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046801
|
Local ready
Direct docking supported
|
|
E3L044902
BDB044902
|
BDBM50046802
COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
|
C38H61N5O8 715.933000 |
LMELFXIYFQXJBB-URWDCWSASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046802
|
Local ready
Direct docking supported
|
|
E3L044903
BDB044903
|
BDBM50046803
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
|
C39H56N6O5 688.914000 |
HAEMUQLHGYOSRB-ZHODSEKVSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046803
|
Local ready
Direct docking supported
|
|
E3L044904
BDB044904
|
BDBM50046804
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)Cc1ccccc1
|
C38H53N5O5S 691.939000 |
UEDBHZMPFGYFPJ-DIIQFSBDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046804
|
Local ready
Direct docking supported
|
|
E3L044905
BDB044905
|
BDBM50046805
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCc1ccccn1
|
C38H55N5O6S2 742.021000 |
DABVIILBWHYEAB-FBBBETDXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046805; PubChem:CID10101521
|
Local ready
Direct docking supported
|
|
E3L044906
BDB044906
|
BDBM50046806
COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
|
C38H60N4O8S 732.985000 |
SGCCSWTTWBPHMW-URWDCWSASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046806
|
Local ready
Direct docking supported
|
|
E3L044907
BDB044907
|
BDBM50046807
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
|
C37H59N5O5S 685.976000 |
WJZUWJNVPZQSMP-AJISXOSTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046807
|
Local ready
Direct docking supported
|
|
E3L044908
BDB044908
|
BDBM50046808
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
|
C39H56N6O5 688.914000 |
LLQOKDMNSXHJQQ-ZHODSEKVSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046808
|
Local ready
Direct docking supported
|
|
E3L044909
BDB044909
|
BDBM50046809
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CN(C)C1
|
C34H52N4O6S2 676.946000 |
HIPILNLQJGFQLX-CDPVQLQCSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046809; PubChem:CID10484665
|
Local ready
Direct docking supported
|
|
E3L044910
BDB044910
|
BDBM50046810
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1
|
C36H57N5O5S 671.949000 |
OGCVGDHZGSQWQR-YVNNRUMDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046810
|
Local ready
Direct docking supported
|
|
E3L044911
BDB044911
|
BDBM50046811
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCN(C)CC1
|
C36H56N4O6S2 705.000000 |
CWSJRBYLECBYNE-LSOHEVAPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046811; PubChem:CID10417341
|
Local ready
Direct docking supported
|
|
E3L044912
BDB044912
|
BDBM50046813
CCC(C)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)O
|
C25H47N3O7 501.665000 |
YFYJTMYWPJCXPG-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046813; PubChem:CID44362231
|
Local ready
Direct docking supported
|
|
E3L044913
BDB044913
|
BDBM50046820
CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
|
C39H61N5O5 679.947000 |
WHESDQYRTIPYOT-BTMBRXEJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046820
|
Local ready
Direct docking supported
|
|
E3L044914
BDB044914
|
BDBM50046821
CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC
|
C25H47N3O7 501.665000 |
QJVBGGFSEUUFEP-MLJQLLOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046821; PubChem:CID10006228
|
Local ready
Direct docking supported
|
|
E3L044915
BDB044915
|
BDBM50046826
CCOC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)CC
|
C27H51N3O7 529.719000 |
CLNVJQAYQULTSY-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046826; PubChem:CID44362240
|
Local ready
Direct docking supported
|
|
E3L044916
BDB044916
|
BDBM50046833
CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCC(=O)O)C(C)CC
|
C28H52N4O8 572.744000 |
XVTCDIZSUXTOLE-FMUXTNLRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50046833; PubChem:CID10099584
|
Local ready
Direct docking supported
|
|
E3L044917
BDB044917
|
BDBM50046841
CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
|
C38H58N4O6 666.904000 |
KLNHCORKYXXGEP-JWEFNPAHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50046841
|
Local ready
Direct docking supported
|
|
E3L044918
BDB044918
|
BDBM50048357
Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
|
C17H12FN5O2 337.314000 |
OWLAKERMHYDWTB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50048357; PubChem:CID51037112
|
Local ready
Direct docking supported
|
|
E3L044919
BDB044919
|
BDBM50048362
Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
|
C17H14N6O2 334.339000 |
FGNQVZZMORDWIZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50048362; PubChem:CID51036677
|
Local ready
Direct docking supported
|
|
E3L044920
BDB044920
|
BDBM50048364
OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
|
C19H17N5O3 363.377000 |
GIAVVFIPFBOBRR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50048364; PubChem:CID118706214
|
Local ready
Direct docking supported
|