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BDBM207622

E3L008475
Internal ID: BDB008475
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008475/BDB008475.sdf
Basic Properties
Compound ID
E3L008475
Internal ID
BDB008475
Molecular formula
C17H19N3O2
Molecular weight
297.358000
Exact mass
297.147727
XLogP
2.0535
TPSA
66.6200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 23.00000000 nM
4 activity record(s) imported
InChIKey
ANTJUZCADLKJBA-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCO)C1
Aliases
BDBM207622 (preferred) 10-(2-hydroxyethyl)-2,2-dimethyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM207622 (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:BDBM207622 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207622 Open - 10.7270/Q2QV3KBD; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID71626804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCO)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008475/BDB008475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008475/BDB008475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008475/BDB008475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008475/BDB008475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008475/BDB008475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207622 IC50 23 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207622 IC50 23000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207622 IC50 23 nM High DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207622 EC50 176 nM Moderate DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1