| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046301
BDB046301
|
BDBM50130592
CC(C)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)c4ccccc4c3n2)CC1
|
C21H25N5O2 379.464000 |
PZUGCMLEYWVGJY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130592; PubChem:CID11091010
|
Local ready
Direct docking supported
|
|
E3L046302
BDB046302
|
BDBM50130593
O=C(CN1CCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12
|
C19H20N4O2 336.395000 |
SCZSIXGKCNCNDL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130593; PubChem:CID10970760
|
Local ready
Direct docking supported
|
|
E3L046303
BDB046303
|
BDBM50130598
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccc(F)c2)C(C)C)C(C)C)ccc1OC
|
C36H57FN2O5 616.859000 |
LTQPWRAEVXYGED-MCEBTLFFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130598; PubChem:CID122194992
|
Local ready
Direct docking supported
|
|
E3L046304
BDB046304
|
BDBM50130599
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2c(F)cccc2F)C(C)C)C(C)C)ccc1OC
|
C36H56F2N2O5 634.849000 |
AJNRXZMKKSHBPV-BAVAKQCBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130599; PubChem:CID122194994
|
Local ready
Direct docking supported
|
|
E3L046305
BDB046305
|
BDBM50130628
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cc(F)ccc2F)C(C)C)C(C)C)ccc1OC
|
C36H56F2N2O5 634.849000 |
BPWLWPMMULJGMY-VRDMDDAYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130628; PubChem:CID122194996
|
Local ready
Direct docking supported
|
|
E3L046306
BDB046306
|
BDBM50130629
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccc(Cl)c2)C(C)C)C(C)C)ccc1OC
|
C36H57ClN2O5 633.314000 |
BKUZFJVRUGXGSA-MCEBTLFFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130629; PubChem:CID122194998
|
Local ready
Direct docking supported
|
|
E3L046307
BDB046307
|
BDBM50130630
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccc(OC)c2)C(C)C)C(C)C)ccc1OC
|
C37H60N2O6 628.895000 |
ACKMKOCRRKACFF-BBXFGWPUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130630; PubChem:CID122195000
|
Local ready
Direct docking supported
|
|
E3L046308
BDB046308
|
BDBM50130631
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccc(OC)cc2)C(C)C)C(C)C)ccc1OC
|
C37H60N2O6 628.895000 |
NAMGFQIZJVSXOE-BBXFGWPUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130631; PubChem:CID122195002
|
Local ready
Direct docking supported
|
|
E3L046309
BDB046309
|
BDBM50130633
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccc(OC(F)(F)F)cc2)C(C)C)C(C)C)ccc1OC
|
C37H57F3N2O6 682.865000 |
AWXQLLMAKBSGSQ-MCEBTLFFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50130633
|
Local ready
Direct docking supported
|
|
E3L046310
BDB046310
|
BDBM50130634
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccc3ccccc3c2)C(C)C)C(C)C)ccc1OC
|
C40H60N2O5 648.929000 |
ZXOWAXUDUWEVCG-ZYADHFCISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130634; PubChem:CID122195006
|
Local ready
Direct docking supported
|
|
E3L046311
BDB046311
|
BDBM50130635
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CC2CCCCC2)C(C)C)C(C)C)ccc1OC
|
C36H64N2O5 604.917000 |
DRXDRAAQDKHCEH-YDPTYEFTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130635; PubChem:CID122195008
|
Local ready
Direct docking supported
|
|
E3L046312
BDB046312
|
BDBM50130636
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CCN2CCOCC2)C(C)C)C(C)C)ccc1OC
|
C35H63N3O6 621.904000 |
GCRLFSZUIUNUKL-ORYMTKCHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130636; PubChem:CID122195010
|
Local ready
Direct docking supported
|
|
E3L046313
BDB046313
|
BDBM50130637
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CCOc2ccccc2)C(C)C)C(C)C)ccc1OC
|
C37H60N2O6 628.895000 |
OKQSAXOMZMIGOS-BBXFGWPUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130637; PubChem:CID122195012
|
Local ready
Direct docking supported
|
|
E3L046314
BDB046314
|
BDBM50130638
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCc2ccccc2)C(C)C)C(C)C)ccc1OC
|
C34H54N2O5 570.815000 |
KCOAOZQLHNDTPY-ORYMTKCHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130638; PubChem:CID122195014
|
Local ready
Direct docking supported
|
|
E3L046315
BDB046315
|
BDBM50130639
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccc2)C(C)C)C(C)C)ccc1OC
|
C33H52N2O5 556.788000 |
ZFRDATUGBHIUMN-KRCBVYEFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130639; PubChem:CID57835486
|
Local ready
Direct docking supported
|
|
E3L046316
BDB046316
|
BDBM50130640
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccc2Cl)C(C)C)C(C)C)ccc1OC
|
C33H51ClN2O5 591.233000 |
AOXIBYBIAKOCOH-ZHTHUIBPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130640; PubChem:CID122195017
|
Local ready
Direct docking supported
|
|
E3L046317
BDB046317
|
BDBM50130642
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2cccc(OC)c2)C(C)C)C(C)C)ccc1OC
|
C34H54N2O6 586.814000 |
SZADCVJGVIXXRO-QBCKSJLUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130642; PubChem:CID122195019
|
Local ready
Direct docking supported
|
|
E3L046318
BDB046318
|
BDBM50130643
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)C(C)C)ccc1OC
|
C35H56N2O7 616.840000 |
BEZMDEBBQTWNIU-KRCBVYEFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130643; PubChem:CID122195021
|
Local ready
Direct docking supported
|
|
E3L046319
BDB046319
|
BDBM50130644
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccc3c(c2)OCO3)C(C)C)C(C)C)ccc1OC
|
C34H52N2O7 600.797000 |
ITBBYWBFKPCUSZ-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130644; PubChem:CID122195023
|
Local ready
Direct docking supported
|
|
E3L046320
BDB046320
|
BDBM50130645
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccn2)C(C)C)C(C)C)ccc1OC
|
C32H51N3O5 557.776000 |
KNAXEEUMFCNUCI-AMEOFWRWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130645; PubChem:CID122195025
|
Local ready
Direct docking supported
|