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BDBM207577

E3L008430
Internal ID: BDB008430
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008430/BDB008430.sdf
Basic Properties
Compound ID
E3L008430
Internal ID
BDB008430
Molecular formula
C14H13N3O
Molecular weight
239.278000
Exact mass
239.105862
XLogP
1.9621
TPSA
46.3900
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 16.00000000 nM
4 activity record(s) imported
InChIKey
YFEZIDPRFDUZED-UHFFFAOYSA-N
SMILES
Cn1c2c3c4c(cccc41)C(=O)NN=C3CCC2
Aliases
BDBM207577 (preferred) 10-Methyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM207577 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM207577 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207577 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID71626391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2c3c4c(cccc41)C(=O)NN=C3CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008430/BDB008430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008430/BDB008430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008430/BDB008430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008430/BDB008430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008430/BDB008430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207577 IC50 16 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207577 IC50 16 nM High DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207577 IC50 15800 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207577 EC50 75 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1