| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L059101
BDB059101
|
BDBM50522359
O=C1N(CCO)c2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
|
C22H25ClN4O3 428.920000 |
OTGSIWARTZTTNU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522359; PubChem:CID138594363
|
Local ready
Direct docking supported
|
|
E3L059102
BDB059102
|
BDBM50522360
O=C1Nc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
|
C20H22N4O2 350.422000 |
CDZVLUPXXHOPPI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522360; PubChem:CID138594790
|
Local ready
Direct docking supported
|
|
E3L059103
BDB059103
|
BDBM50522363
O=c1[nH]c(N2CCC3(CC2)COc2ccccc23)nc2c1CCCC2
|
C20H23N3O2 337.423000 |
ZMPMZCQDIANEGC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522363; PubChem:CID138594436
|
Local ready
Direct docking supported
|
|
E3L059104
BDB059104
|
BDBM50522364
O=c1[nH]c(N2CCC3(CC2)NCc2ccccc23)nc2c1CCCC2
|
C20H24N4O 336.439000 |
SPNJDQXXJCQIMB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522364; PubChem:CID138595093
|
Local ready
Direct docking supported
|
|
E3L059105
BDB059105
|
BDBM50522368
COc1ccccc1N1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
|
C20H26N4O2 354.454000 |
BPCSDKZDBQJRAP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522368; PubChem:CID155562058
|
Local ready
Direct docking supported
|
|
E3L059106
BDB059106
|
BDBM50522369
O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(Cl)c23)nc2c1CCCC2
|
C22H27ClN4O2 414.937000 |
ZPMJHPPAFDZXFG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522369; PubChem:CID138594969
|
Local ready
Direct docking supported
|
|
E3L059107
BDB059107
|
Naphthacemycin B7
COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
|
C28H22Cl2O7 541.383000 |
OQDPQNIEZGGSQN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522753; PubChem:CID155539438
|
Local ready
Direct docking supported
|
|
E3L059108
BDB059108
|
Naphthacemycin B12
COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
|
C28H20Cl4O7 610.273000 |
QNNHIHSQZLVNFB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522754; PubChem:CID155522749
|
Local ready
Direct docking supported
|
|
E3L059109
BDB059109
|
Naphthacemycin B13
COc1c(Cl)c(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
|
C28H19Cl5O7 644.718000 |
YLKIGAKGYRJIBR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522755; PubChem:CID155544864
|
Local ready
Direct docking supported
|
|
E3L059110
BDB059110
|
Naphthacemycin B2
COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
|
C28H24O7 472.493000 |
NMJKMQYYERILCV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522756; PubChem:CID139589431
|
Local ready
Direct docking supported
|
|
E3L059111
BDB059111
|
Naphthacemycin B9
COc1cc(O)c(Cl)c(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
|
C28H22Cl2O7 541.383000 |
QRMNXGRIXZCTSH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522757; PubChem:CID155526650
|
Local ready
Direct docking supported
|
|
E3L059112
BDB059112
|
Naphthacemycin B8
COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Br)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
|
C28H22BrClO7 585.834000 |
IJROYSZHAIBSKL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522758; PubChem:CID155536515
|
Local ready
Direct docking supported
|
|
E3L059113
BDB059113
|
Naphthacemycin B11
COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
|
C28H21Cl3O7 575.828000 |
WZBDIEKMWIHJLF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522759; PubChem:CID155528679
|
Local ready
Direct docking supported
|
|
E3L059114
BDB059114
|
Naphthacemycin B6
COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
|
C28H23ClO7 506.938000 |
PNVQBZDTHBXLIO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522760; PubChem:CID155535416
|
Local ready
Direct docking supported
|
|
E3L059115
BDB059115
|
Naphthacemycin B5
COc1cc(O)c(Cl)c(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
|
C28H23ClO7 506.938000 |
GNAKKJPJIZPORK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522761; PubChem:CID155531235
|
Local ready
Direct docking supported
|
|
E3L059116
BDB059116
|
Naphthacemycin B10
COc1cc(O)c(Cl)c(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
|
C28H21Cl3O7 575.828000 |
PBPUMYYCMXRCKC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50522762; PubChem:CID155537679
|
Local ready
Direct docking supported
|
|
E3L059117
BDB059117
|
BDBM50523629
Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(Cl)cn12
|
C21H23ClN6O2 426.908000 |
IXQKPZSMAFSERF-QVSURHGTSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM50523629; PubChem:CID134416883
|
Local ready
Direct docking supported
|
|
E3L059118
BDB059118
|
BDBM50523630
Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
|
C22H23N5O2 389.459000 |
XINDTHWOOIIELL-OBZTUIKSSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM50523630; PubChem:CID126638570
|
Local ready
Direct docking supported
|
|
E3L059119
BDB059119
|
BDBM50523633
Nc1ncnc2c1ccn2[C@@H]1C[C@H](Sc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
|
C17H17ClN4O2S 376.869000 |
MHLOCKTYXIORPC-CBBWQLFWSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM50523633; PubChem:CID135318312
|
Local ready
Direct docking supported
|
|
E3L059120
BDB059120
|
BDBM50523634
Nc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O
|
C22H21N5O2 387.443000 |
XDAKIIHGALSVGF-DEPGCOPASA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM50523634; PubChem:CID126638569
|
Local ready
Direct docking supported
|