| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045041
BDB045041
|
BDBM50055892
COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
|
C25H33FN4O5 488.560000 |
DMSOTNGMODOHJR-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055892; PubChem:CID90294431
|
Local ready
Direct docking supported
|
|
E3L045042
BDB045042
|
BDBM50055893
COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1F
|
C28H37FN4O5 528.625000 |
GWVGAFINOCHOOI-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055893; PubChem:CID118576345
|
Local ready
Direct docking supported
|
|
E3L045043
BDB045043
|
BDBM50055907
COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
|
C28H37FN4O5 528.625000 |
BJXPQZHOHBSDED-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055907; PubChem:CID90285136
|
Local ready
Direct docking supported
|
|
E3L045044
BDB045044
|
BDBM50055908
[H]/N=C(/NC(=O)Cc1ccc(OC)c(OC)c1)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)c(OC)c1
|
C29H34N4O6 534.613000 |
IZIUZEPBXLRZLW-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055908; PubChem:CID76871908
|
Local ready
Direct docking supported
|
|
E3L045045
BDB045045
|
BDBM50055909
COc1ccc(CC(=O)NC(=N)N[C@@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
|
C30H31N5O6 557.607000 |
ZVHZJFRBDYJHEP-QHCPKHFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055909; PubChem:CID90285921
|
Local ready
Direct docking supported
|
|
E3L045046
BDB045046
|
BDBM50055910
COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
|
C30H31N5O6 557.607000 |
ZVHZJFRBDYJHEP-HSZRJFAPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055910; PubChem:CID90285955
|
Local ready
Direct docking supported
|
|
E3L045047
BDB045047
|
BDBM50055911
COc1ccc(CC(=O)NC(=N)NCc2ccc(N)cc2)cc1OC
|
C18H22N4O3 342.399000 |
BVKLGEBOFSKIGH-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055911; PubChem:CID118709830
|
Local ready
Direct docking supported
|
|
E3L045048
BDB045048
|
BDBM50055913
COc1ccc(CCC(=O)NC(=N)NCc2ccccc2)cc1OC
|
C19H23N3O3 341.411000 |
BBWZOTLOJDHDMZ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055913; PubChem:CID118709829
|
Local ready
Direct docking supported
|
|
E3L045049
BDB045049
|
BDBM50055914
COc1cc(CCCC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
|
C20H24N4O5 400.435000 |
FHUNSESQLPTACB-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055914; PubChem:CID118709828
|
Local ready
Direct docking supported
|
|
E3L045050
BDB045050
|
BDBM50055915
COc1cc(CC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
|
C18H20N4O5 372.381000 |
NRIMVUSXUYIQPB-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055915; PubChem:CID118709827
|
Local ready
Direct docking supported
|
|
E3L045051
BDB045051
|
BDBM50055916
COc1ccc(Cl)c(CC(=O)NC(=N)NCc2ccccc2)c1
|
C17H18ClN3O2 331.803000 |
OISMIYSGLIGDLD-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055916; PubChem:CID118709826
|
Local ready
Direct docking supported
|
|
E3L045052
BDB045052
|
BDBM50055917
COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC
|
C18H19ClN4O5 406.826000 |
IAFNAOLFUJQPAB-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055917; PubChem:CID118709825
|
Local ready
Direct docking supported
|
|
E3L045053
BDB045053
|
BDBM50055918
COc1ccc(CNC(=N)NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
|
C20H24N4O7 432.433000 |
LWWHRGDXGTXOHS-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055918; PubChem:CID118709824
|
Local ready
Direct docking supported
|
|
E3L045054
BDB045054
|
BDBM50055920
[H]/N=C(/NCc1ccc(C)cc1)NC(=O)Cc1ccc(OC)c(OC)c1
|
C19H23N3O3 341.411000 |
LDSKOSCPBKZJCO-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055920; PubChem:CID76871907
|
Local ready
Direct docking supported
|
|
E3L045055
BDB045055
|
BDBM50055921
COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
|
C18H19ClN4O5 406.826000 |
XSNYMTFMUGNRCZ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055921; PubChem:CID118709823
|
Local ready
Direct docking supported
|
|
E3L045056
BDB045056
|
CatD-IN-1
COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1OC
|
C18H18Cl2N4O5 441.271000 |
RJQYLENUFBYFRY-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055922; PubChem:CID118709822
|
Local ready
Direct docking supported
|
|
E3L045057
BDB045057
|
BDBM50055925
COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
|
C28H36BrFN4O5 607.521000 |
ASRZOKKKEGIGOW-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50055925; PubChem:CID90285610
|
Local ready
Direct docking supported
|
|
E3L045058
BDB045058
|
BDBM50056199
COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
|
C31H33FN6O5 588.640000 |
NKKNQMFHKZEGQU-KQWNVCNZSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50056199; PubChem:CID71816087
|
Local ready
Direct docking supported
|
|
E3L045059
BDB045059
|
Disulfiram
CCN(CC)C(=S)SSC(=S)N(CC)CC
|
C10H20N2S4 296.552000 |
AUZONCFQVSMFAP-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50058655; PubChem:CID3117
|
Local ready
Direct docking supported
|
|
E3L045060
BDB045060
|
BDBM50059430
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CNC1)C2c1ccc(Sc2nc3c(F)cccc3[nH]2)o1
|
C24H20FN5O4S 493.520000 |
MCNLSPGHMDHVBM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50059430; PubChem:CID118725529
|
Local ready
Direct docking supported
|