| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L056181
BDB056181
|
2H-1,4-benzoxazin-3(4H)-one
O=C1COc2ccccc2N1
|
C8H7NO2 149.149000 |
QRCGFTXRXYMJOS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438258; PubChem:CID72757
|
Local ready
Direct docking supported
|
|
E3L056182
BDB056182
|
BDBM50438259
Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1OC(C)C(=O)N2
|
C25H29ClN4O3 468.985000 |
CDVFVKCCOOQANC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438259; PubChem:CID66716956
|
Local ready
Direct docking supported
|
|
E3L056183
BDB056183
|
BDBM50438260
CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
|
C24H29ClN4O3 456.974000 |
QCGWNEQSRDSVJS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438260; PubChem:CID66717273
|
Local ready
Direct docking supported
|
|
E3L056184
BDB056184
|
BDBM50438261
CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
|
C23H27ClN4O3 442.947000 |
VGVJZUWQVBBTHR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438261; PubChem:CID66716901
|
Local ready
Direct docking supported
|
|
E3L056185
BDB056185
|
BDBM50438262
COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
|
C25H30N4O4 450.539000 |
OWJSXRWTVRXOQF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438262; PubChem:CID66716626
|
Local ready
Direct docking supported
|
|
E3L056186
BDB056186
|
BDBM50438263
CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)cc1
|
C24H30N4O4 438.528000 |
QDUAZTRDSVEUIJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438263; PubChem:CID66717080
|
Local ready
Direct docking supported
|
|
E3L056187
BDB056187
|
BDBM50438264
CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)cc1
|
C23H28N4O4 424.501000 |
BHXUHCPXDIOJPP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438264; PubChem:CID66716715
|
Local ready
Direct docking supported
|
|
E3L056188
BDB056188
|
BDBM50438265
Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
|
C25H30N4O3 434.540000 |
ODABPGDGTYGIAU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438265; PubChem:CID46926923
|
Local ready
Direct docking supported
|
|
E3L056189
BDB056189
|
BDBM50438266
CCC1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O
|
C22H23ClN2O2 382.891000 |
WBRMGAOUQLAJQV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438266; PubChem:CID67284218
|
Local ready
Direct docking supported
|
|
E3L056190
BDB056190
|
BDBM50438267
CC1Oc2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2NC1=O
|
C21H21ClN2O2 368.864000 |
IOEFGYJFRPPBNM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438267; PubChem:CID66716710
|
Local ready
Direct docking supported
|
|
E3L056191
BDB056191
|
5-Amino-3-Ethylisoquinolin-1(2h)-One
CCc1cc2c(N)cccc2c(=O)[nH]1
|
C11H12N2O 188.230000 |
RCAAJXYONDUGJS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438599; PubChem:CID71769159
|
Local ready
Direct docking supported
|
|
E3L056192
BDB056192
|
5-amino-3-methyl-2H-isoquinolin-1-one
Cc1cc2c(N)cccc2c(=O)[nH]1
|
C10H10N2O 174.203000 |
AMUHOKYVYRKPAK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438600; PubChem:CID52936671
|
Local ready
Direct docking supported
|
|
E3L056193
BDB056193
|
5-Amino-3-(4-Chlorophenyl)isoquinolin-1(2h)-One
Nc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12
|
C15H11ClN2O 270.719000 |
WCRSKGPVBGETES-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438601; PubChem:CID71769288
|
Local ready
Direct docking supported
|
|
E3L056194
BDB056194
|
5-Amino-3-(4-Methoxyphenyl)isoquinolin-1(2h)-One
COc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
|
C16H14N2O2 266.300000 |
MMTKUKSRLAPBPM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438602; PubChem:CID71769170
|
Local ready
Direct docking supported
|
|
E3L056195
BDB056195
|
5-amino-3-(4-methylphenyl)-2H-isoquinolin-1-one
Cc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
|
C16H14N2O 250.301000 |
IAQOZMFHQJFPGY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438603; PubChem:CID71769168
|
Local ready
Direct docking supported
|
|
E3L056196
BDB056196
|
5-Amino-3-Phenyl-1,2-Dihydroisoquinolin-1-One
Nc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
|
C15H12N2O 236.274000 |
RGSDXZQBZQATQJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438604; PubChem:CID71769164
|
Local ready
Direct docking supported
|
|
E3L056197
BDB056197
|
BDBM50438605
Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
|
C16H11F3N2O 304.271000 |
KGGXBMDXEFQTGA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438605; PubChem:CID71769162
|
Local ready
Direct docking supported
|
|
E3L056198
BDB056198
|
5-amino-3-(2-methylpropyl)-2H-isoquinolin-1-one
CC(C)Cc1cc2c(N)cccc2c(=O)[nH]1
|
C13H16N2O 216.284000 |
AONLVMGYUQMXFQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438606; PubChem:CID71769160
|
Local ready
Direct docking supported
|
|
E3L056199
BDB056199
|
5-amino-3-benzyl-2H-isoquinolin-1-one
Nc1cccc2c(=O)[nH]c(Cc3ccccc3)cc12
|
C16H14N2O 250.301000 |
ICHUPJLXMRFVPX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438607; PubChem:CID71769158
|
Local ready
Direct docking supported
|
|
E3L056200
BDB056200
|
5-Amino-3-Pentylisoquinolin-1(2h)-One
CCCCCc1cc2c(N)cccc2c(=O)[nH]1
|
C14H18N2O 230.311000 |
LHCBLZMUDUKRFG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50438608; PubChem:CID71769292
|
Local ready
Direct docking supported
|