| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046321
BDB046321
|
BDBM50130646
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C(C)C)C(C)C)ccc1OC
|
C33H51ClN2O5 591.233000 |
GKPHWTLKUOPGKY-BYPQZWCFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130646; PubChem:CID122195027
|
Local ready
Direct docking supported
|
|
E3L046322
BDB046322
|
BDBM50130647
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C(C)C)C(C)C)ccc1OC
|
C33H51ClN2O5 591.233000 |
GKPHWTLKUOPGKY-SCSDWAJUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130647; PubChem:CID122195029
|
Local ready
Direct docking supported
|
|
E3L046323
BDB046323
|
BDBM50130649
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)c2ccc(Br)cc2)C(C)C)C(C)C)ccc1OC
|
C33H51BrN2O5 635.684000 |
OIMNBUDLLBTAKJ-BYPQZWCFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130649; PubChem:CID122195031
|
Local ready
Direct docking supported
|
|
E3L046324
BDB046324
|
BDBM50130650
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)c2ccc(Br)cc2)C(C)C)C(C)C)ccc1OC
|
C33H51BrN2O5 635.684000 |
OIMNBUDLLBTAKJ-SCSDWAJUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130650; PubChem:CID122195033
|
Local ready
Direct docking supported
|
|
E3L046325
BDB046325
|
BDBM50130651
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C3CC3)nn2)C(C)C)C(C)C)ccc1OC
|
C35H59N5O5 629.887000 |
CXONORWADCFZRC-KECWCRPSSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50130651
|
Local ready
Direct docking supported
|
|
E3L046326
BDB046326
|
BDBM50130652
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C(C)(C)C)nn2)C(C)C)C(C)C)ccc1OC
|
C36H63N5O5 645.930000 |
WTCYNAKLQNPWAO-KRCBVYEFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50130652
|
Local ready
Direct docking supported
|
|
E3L046327
BDB046327
|
BDBM50130653
CCCCc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1
|
C36H63N5O5 645.930000 |
QDOMNDFODIYDQA-MCEBTLFFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130653; PubChem:CID122195039
|
Local ready
Direct docking supported
|
|
E3L046328
BDB046328
|
BDBM50130654
CCCCCCc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1
|
C38H67N5O5 673.984000 |
GVYFRXGDVSATGJ-DYTOPAQESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130654; PubChem:CID122195041
|
Local ready
Direct docking supported
|
|
E3L046329
BDB046329
|
BDBM50130659
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccccc3)nn2)C(C)C)C(C)C)ccc1OC
|
C38H59N5O5 665.920000 |
BDFZORYQMUVQDY-SUGCFTRWSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50130659
|
Local ready
Direct docking supported
|
|
E3L046330
BDB046330
|
BDBM50131001
O=C(CN1CCCCC1)N1CCc2c([nH]c(=O)c3ccccc23)C1
|
C19H23N3O2 325.412000 |
VEHVZHNSSRGOFW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131001; PubChem:CID9945164
|
Local ready
Direct docking supported
|
|
E3L046331
BDB046331
|
BDBM50131002
O=c1[nH]c2c(c3ccccc13)CCN(S(=O)(=O)CCN1CCCCC1)C2
|
C19H25N3O3S 375.494000 |
LQGWGLGOLWASLX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131002; PubChem:CID10134062
|
Local ready
Direct docking supported
|
|
E3L046332
BDB046332
|
1,3,4,5-tetrahydrobenzo[c]-1,7-naphthyridin-6(2H)-one
O=c1[nH]c2c(c3ccccc13)CCNC2
|
C12H12N2O 200.241000 |
NOQXGQSLLKVCDL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131003; PubChem:CID9973761
|
Local ready
Direct docking supported
|
|
E3L046333
BDB046333
|
BDBM50131004
N[C@@H](CCC(=O)N1CCc2[nH]c(=O)c3ccccc3c2C1)C(=O)O
|
C17H19N3O4 329.356000 |
UBSMMKQIGBFLKN-ZDUSSCGKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131004; PubChem:CID44318575
|
Local ready
Direct docking supported
|
|
E3L046334
BDB046334
|
BDBM50131005
O=C(CN1CCCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1
|
C19H23N3O2 325.412000 |
DVCYWBDLOKGAHM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131005; PubChem:CID9967081
|
Local ready
Direct docking supported
|
|
E3L046335
BDB046335
|
BDBM50131006
O=C([C@@H]1CCCN1)N1CCc2c([nH]c(=O)c3ccccc23)C1
|
C17H19N3O2 297.358000 |
HRTGDXVRUXSCON-AWEZNQCLSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131006; PubChem:CID44318206
|
Local ready
Direct docking supported
|
|
E3L046336
BDB046336
|
BDBM50131007
O=C(CN1CCN(C2CCCC2)CC1)N1CCc2c([nH]c(=O)c3ccccc23)C1
|
C23H30N4O2 394.519000 |
KEGCUSHZSAFYNP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131007; PubChem:CID44318317
|
Local ready
Direct docking supported
|
|
E3L046337
BDB046337
|
BDBM50131008
O=c1[nH]c2c(c3ccccc13)CN(S(=O)(=O)CCN1CCC(N3CCCC3)CC1)CC2
|
C23H32N4O3S 444.601000 |
QFCSWUHVMNOCNN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131008; PubChem:CID10297291
|
Local ready
Direct docking supported
|
|
E3L046338
BDB046338
|
BDBM50131009
O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2c([nH]c(=O)c3ccccc23)C1
|
C24H32N4O2 408.546000 |
UBHBDORRUFBWGK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131009; PubChem:CID44318316
|
Local ready
Direct docking supported
|
|
E3L046339
BDB046339
|
BDBM50131010
O=c1[nH]c2c(c3ccccc13)CCN(S(=O)(=O)CCN1CCC(N3CCCC3)CC1)C2
|
C23H32N4O3S 444.601000 |
PDDNOOQKFCIDMO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131010; PubChem:CID44318591
|
Local ready
Direct docking supported
|
|
E3L046340
BDB046340
|
BDBM50131011
O=C(CCN1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1
|
C20H24FN3O2 357.429000 |
CTOQXIXQHAILCA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50131011; PubChem:CID9924905
|
Local ready
Direct docking supported
|