| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L051581
BDB051581
|
BDBM50305458
CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
|
C28H45ClN4O4 537.145000 |
SSLDDKUPAOUXLL-AFESJLNVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305458; PubChem:CID46224925
|
Local ready
Direct docking supported
|
|
E3L051582
BDB051582
|
BDBM50305459
CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
|
C28H45FN4O4 520.690000 |
QQQBTMKFQZSGIO-AFESJLNVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305459; PubChem:CID46224924
|
Local ready
Direct docking supported
|
|
E3L051583
BDB051583
|
BDBM50305460
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2F)C1
|
C27H42F2N4O4 524.653000 |
MISUMYVYIHPYKD-TYBLODHISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305460; PubChem:CID16717890
|
Local ready
Direct docking supported
|
|
E3L051584
BDB051584
|
BDBM50305461
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)ccc2F)C1
|
C27H42F2N4O4 524.653000 |
AZZOFJHLRJZQPM-JLRUASKGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305461; PubChem:CID46224892
|
Local ready
Direct docking supported
|
|
E3L051585
BDB051585
|
BDBM50305462
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1
|
C27H42ClFN4O4 541.108000 |
RGGVWKWVEPJIBC-TYBLODHISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305462; PubChem:CID16717938
|
Local ready
Direct docking supported
|
|
E3L051586
BDB051586
|
BDBM50305463
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2F)C1
|
C27H42ClFN4O4 541.108000 |
UJALBVDJQHXXIB-JLRUASKGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305463; PubChem:CID46224857
|
Local ready
Direct docking supported
|
|
E3L051587
BDB051587
|
BDBM50305464
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccc(F)c(F)c2)C1
|
C27H42F2N4O4 524.653000 |
SECCKSZTLDLXCD-SLSDLSHTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305464; PubChem:CID46224856
|
Local ready
Direct docking supported
|
|
E3L051588
BDB051588
|
BDBM50305465
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(F)c2)C1
|
C27H42F2N4O4 524.653000 |
IJHZJMZVCBIPPG-DCEDVJGZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305465; PubChem:CID46225147
|
Local ready
Direct docking supported
|
|
E3L051589
BDB051589
|
BDBM50305466
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1
|
C27H42ClFN4O4 541.108000 |
YSVOUYNGWGGLQG-DCEDVJGZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50305466; PubChem:CID16717939
|
Local ready
Direct docking supported
|
|
E3L051590
BDB051590
|
2-phenyl-2H-indazole-7-carboxamide
NC(=O)c1cccc2cn(-c3ccccc3)nc12
|
C14H11N3O 237.262000 |
MWXFYWRQDSMARJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306166; PubChem:CID44549251
|
Local ready
Direct docking supported
|
|
E3L051591
BDB051591
|
BDBM50306167
CN1CC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
|
C19H17F2N5O2 385.374000 |
NYKJRMYPHXXYDN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306167; PubChem:CID46226063
|
Local ready
Direct docking supported
|
|
E3L051592
BDB051592
|
BDBM50306168
NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C4CNC4)c(F)c3)nc12
|
C18H15F2N5O2 371.347000 |
YXENENUCTAXERH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306168; PubChem:CID46191765
|
Local ready
Direct docking supported
|
|
E3L051593
BDB051593
|
BDBM50306169
CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
|
C21H21F2N5O2 413.428000 |
ZEOHIMOPXHSCLJ-GFCCVEGCSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306169; PubChem:CID46226062
|
Local ready
Direct docking supported
|
|
E3L051594
BDB051594
|
BDBM50306170
CN1CC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2)C1
|
C19H18FN5O2 367.384000 |
JQHFHQQWFDGVTF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306170; PubChem:CID46226422
|
Local ready
Direct docking supported
|
|
E3L051595
BDB051595
|
BDBM50306171
NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C4CNC4)cc3)nc12
|
C18H16FN5O2 353.357000 |
KSNJQWQHCIBMKU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306171; PubChem:CID46226421
|
Local ready
Direct docking supported
|
|
E3L051596
BDB051596
|
BDBM50306172
CN1CCC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2)CC1
|
C21H22FN5O2 395.438000 |
UNLDXNGUOQSKBC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306172; PubChem:CID46226420
|
Local ready
Direct docking supported
|
|
E3L051597
BDB051597
|
BDBM50306173
CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)cc1F
|
C16H14F2N4O 316.311000 |
GYTKIXKPHUQSQP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306173; PubChem:CID46226419
|
Local ready
Direct docking supported
|
|
E3L051598
BDB051598
|
BDBM50306174
CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)c(F)c1
|
C16H14F2N4O 316.311000 |
PUMFLTSHAURNCY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306174; PubChem:CID46226418
|
Local ready
Direct docking supported
|
|
E3L051599
BDB051599
|
BDBM50306175
CNCc1ccc(-n2cc3c(O)ccc(C(N)=O)c3n2)cc1
|
C16H16N4O2 296.330000 |
HKXZRGSDSIDGHN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306175; PubChem:CID135971442
|
Local ready
Direct docking supported
|
|
E3L051600
BDB051600
|
BDBM50306176
CNCc1ccc(-n2cc3c(OC)ccc(C(N)=O)c3n2)cc1
|
C17H18N4O2 310.357000 |
RLOFHAKUFMEBTC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50306176; PubChem:CID46226399
|
Local ready
Direct docking supported
|