| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L004361
BDB004361
|
BDBM97558
O=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1
|
C19H16N4O3 348.362000 |
KKKFZDCXTYFTCF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97558; PubChem:CID11336987
|
Local ready
Direct docking supported
|
|
E3L004362
BDB004362
|
BDBM97561
CCN(CC)CCN(CC)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
|
C23H28N4O2 392.503000 |
SKURGNZTNIKREY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97561; PubChem:CID11646840
|
Local ready
Direct docking supported
|
|
E3L004363
BDB004363
|
BDBM97562
CCN(CC)CCN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
|
C22H26N4O2 378.476000 |
HXCCCKFNJUCUFE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97562; PubChem:CID11717818
|
Local ready
Direct docking supported
|
|
E3L004364
BDB004364
|
E-7016
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
|
C20H19N3O3 349.390000 |
HAVFFEMDLROBGI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97563; PubChem:CID11660296
|
Local ready
Direct docking supported
|
|
E3L004365
BDB004365
|
BDBM97564
CCN(CCO)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
|
C19H19N3O3 337.379000 |
DHEPDJXAXMZNKW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97564; PubChem:CID11515563
|
Local ready
Direct docking supported
|
|
E3L004366
BDB004366
|
BDBM97565
CC(C)N(Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2)C(C)C
|
C21H23N3O2 349.434000 |
DYGYPAIPIYRYHY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97565; PubChem:CID11602717
|
Local ready
Direct docking supported
|
|
E3L004367
BDB004367
|
BDBM97566
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)C3)cc1-2
|
C19H17N3O3 335.363000 |
NTFPSEQXKLIITP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97566; PubChem:CID11544555
|
Local ready
Direct docking supported
|
|
E3L004368
BDB004368
|
BDBM97567
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(CCO)CC3)cc1-2
|
C22H23N3O3 377.444000 |
XPNFAFRXKIXGTN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97567; PubChem:CID11603263
|
Local ready
Direct docking supported
|
|
E3L004369
BDB004369
|
BDBM97568
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC4(CC3)OCCO4)cc1-2
|
C22H21N3O4 391.427000 |
MFUAIGJUMKKIAV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97568; PubChem:CID11668279
|
Local ready
Direct docking supported
|
|
E3L004370
BDB004370
|
BDBM97569
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCCC(O)C3)cc1-2
|
C20H19N3O3 349.390000 |
ZZJQLCHHNATGMJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97569; PubChem:CID11523134
|
Local ready
Direct docking supported
|
|
E3L004371
BDB004371
|
BDBM97570
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CC(O)C3)cc1-2
|
C18H15N3O3 321.336000 |
JWBBEMMPVOUECO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97570; PubChem:CID11681318
|
Local ready
Direct docking supported
|
|
E3L004372
BDB004372
|
BDBM97571
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
|
C21H22N4O3 378.432000 |
PHDBMINVAVYWLH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97571; PubChem:CID11595995
|
Local ready
Direct docking supported
|
|
E3L004373
BDB004373
|
BDBM97572
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN[C@H]3CC[C@H](O)CC3)cc1-2
|
C21H21N3O3 363.417000 |
FWHQMCOYZBRPKV-HDJSIYSDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM97572
|
Local ready
Direct docking supported
|
|
E3L004374
BDB004374
|
BDBM97573
O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
|
C20H17N3O3 347.374000 |
IOKIRBHBKCBKDH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM97573; PubChem:CID11681770
|
Local ready
Direct docking supported
|
|
E3L004375
BDB004375
|
BDBM98673
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1
|
C26H42N4O3 458.647000 |
BEFPCHYIIJYUFW-BHDDXSALSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98673; PubChem:CID25222059
|
Local ready
Direct docking supported
|
|
E3L004376
BDB004376
|
BDBM98674
CCOC[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1)C1CCCCC1
|
C28H44N4O3 484.685000 |
SWFYKVKQBJAYSH-JBRSBNLGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98674; PubChem:CID59869064
|
Local ready
Direct docking supported
|
|
E3L004377
BDB004377
|
BDBM98675
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCOC)c(C(C)C)cn2)C1
|
C31H54N4O5 562.796000 |
OFDVVNMUUISCAR-JIMJEQGWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98675; PubChem:CID25143366
|
Local ready
Direct docking supported
|
|
E3L004378
BDB004378
|
BDBM98676
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)[C@@H]1O
|
C30H50N4O6 562.752000 |
XZBALHQYVAVUBB-DAHKTCFSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98676; PubChem:CID25143505
|
Local ready
Direct docking supported
|
|
E3L004379
BDB004379
|
BDBM98677
CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1)C(C)C
|
C25H40N4O3 444.620000 |
FCXMKGICWADYMY-VWPQPMDRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98677; PubChem:CID25143504
|
Local ready
Direct docking supported
|
|
E3L004380
BDB004380
|
BDBM98678
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
|
C26H42N4O4 474.646000 |
YOVGCKBDPOHLAV-CNIHBODFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98678; PubChem:CID25143506
|
Local ready
Direct docking supported
|