| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L050441
BDB050441
|
BDBM50268114
CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
|
C22H28N4O3 396.491000 |
NHVZWIMGOAQLPT-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268114; PubChem:CID132576086
|
Local ready
Direct docking supported
|
|
E3L050442
BDB050442
|
BDBM50268115
CCc1nc(N)cc(OC)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
|
C22H28N4O4 412.490000 |
JXTIOCMFEAZVAV-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268115; PubChem:CID137645468
|
Local ready
Direct docking supported
|
|
E3L050443
BDB050443
|
BDBM50268116
CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
|
C22H29N3O3 383.492000 |
HVEOATCYMJBJTC-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268116; PubChem:CID132576085
|
Local ready
Direct docking supported
|
|
E3L050444
BDB050444
|
BDBM50268117
CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(C)O2
|
C22H28N4O4 412.490000 |
AIYAXCCYSDCWBH-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268117; PubChem:CID137643003
|
Local ready
Direct docking supported
|
|
E3L050445
BDB050445
|
BDBM50268118
CCc1nc(N)cc(C)c1-c1cccc2c(C)c(COC)[nH]c12
|
C19H23N3O 309.413000 |
RUCBMAASDVLBHA-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268118; PubChem:CID137659567
|
Local ready
Direct docking supported
|
|
E3L050446
BDB050446
|
BDBM50268119
CCc1nc(N)cc(C)c1-c1cc(F)cc2c(C)c(CCOC)[nH]c12
|
C20H24FN3O 341.430000 |
PBJLHJAMFQIIOG-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268119; PubChem:CID137643002
|
Local ready
Direct docking supported
|
|
E3L050447
BDB050447
|
BDBM50268120
CCc1nc(N)cc(C)c1-c1cc(F)c(F)c2c(C)c(CCOC)[nH]c12
|
C20H23F2N3O 359.420000 |
GXZBQPSMKPPKDH-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268120; PubChem:CID137646982
|
Local ready
Direct docking supported
|
|
E3L050448
BDB050448
|
BDBM50268122
CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCCOC)[nH]c12
|
C21H27N3O 337.467000 |
OLASUJTYVIMLOQ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268122; PubChem:CID137638006
|
Local ready
Direct docking supported
|
|
E3L050449
BDB050449
|
BDBM50268123
CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCC(=O)NC)[nH]c12
|
C21H26N4O 350.466000 |
XUNJGGRYUJRMES-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50268123; PubChem:CID137644746
|
Local ready
Direct docking supported
|
|
E3L050450
BDB050450
|
BDBM50268124
O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
|
C30H28FN5O4 541.583000 |
CEABYCITKOLZEE-ZRDIBKRKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268124; PubChem:CID132576507
|
Local ready
Direct docking supported
|
|
E3L050451
BDB050451
|
BDBM50268133
O=C(Cc1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
|
C29H28FN5O4 529.572000 |
WPZCNAVAWRYPHY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268133; PubChem:CID137652048
|
Local ready
Direct docking supported
|
|
E3L050452
BDB050452
|
BDBM50268134
O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
|
C28H26FN5O4 515.545000 |
UYHSCMQSBJXZGX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268134; PubChem:CID132576509
|
Local ready
Direct docking supported
|
|
E3L050453
BDB050453
|
BDBM50268135
O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO
|
C27H23FN4O4 486.503000 |
LXCLGXFJSUMMJY-ZRDIBKRKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268135; PubChem:CID137654622
|
Local ready
Direct docking supported
|
|
E3L050454
BDB050454
|
BDBM50268238
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1
|
C25H23FN6O3 474.496000 |
CHRQYHKDXOIBPC-SFHVURJKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268238; PubChem:CID137646713
|
Local ready
Direct docking supported
|
|
E3L050455
BDB050455
|
BDBM50268250
CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2[N+](=O)[O-])C1
|
C25H27N5O7 509.519000 |
CJTWTKGFQDHBMO-INIZCTEOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268250; PubChem:CID137657941
|
Local ready
Direct docking supported
|
|
E3L050456
BDB050456
|
BDBM50268251
CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2O)C1
|
C25H28N4O6 480.521000 |
AUAKELGKFJLAIZ-INIZCTEOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268251; PubChem:CID137650820
|
Local ready
Direct docking supported
|
|
E3L050457
BDB050457
|
BDBM50268258
CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2N)C1
|
C25H29N5O5 479.537000 |
NNMJIWBXCQUDSG-INIZCTEOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268258; PubChem:CID137658730
|
Local ready
Direct docking supported
|
|
E3L050458
BDB050458
|
BDBM50268259
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCNC1
|
C19H18FN5O3 383.383000 |
ZDQAOBPLFLTAOZ-LBPRGKRZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268259; PubChem:CID132576434
|
Local ready
Direct docking supported
|
|
E3L050459
BDB050459
|
BDBM50268260
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1Cl)[C@H]1CCNC1
|
C19H18ClN5O3 399.838000 |
MOJLXNDZECDLPZ-LBPRGKRZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268260; PubChem:CID137629827
|
Local ready
Direct docking supported
|
|
E3L050460
BDB050460
|
BDBM50268261
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1Br)[C@H]1CCNC1
|
C19H18BrN5O3 444.289000 |
FCGPIOABEISDQI-LBPRGKRZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50268261; PubChem:CID137630639
|
Local ready
Direct docking supported
|