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BDBM207617

E3L008470
Internal ID: BDB008470
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008470/BDB008470.sdf
Basic Properties
Compound ID
E3L008470
Internal ID
BDB008470
Molecular formula
C16H17N5O2
Molecular weight
311.345000
Exact mass
311.138225
XLogP
0.6949
TPSA
103.5800
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 2.60000000 nM
5 activity record(s) imported
InChIKey
MWIUPFYRAAIUMB-UHFFFAOYSA-N
SMILES
CC(C)(N)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM207617 (preferred) 2-(2-amino-2-methylpropanoyl)-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207617 (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:BDBM207617 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207617 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(N)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008470/BDB008470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008470/BDB008470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008470/BDB008470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008470/BDB008470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008470/BDB008470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207617 IC50 2.6 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207617 IC50 7.2 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207617 IC50 7200 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207617 IC50 7.2 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207617 EC50 4 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1