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BDBM207602

E3L008455
Internal ID: BDB008455
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008455/BDB008455.sdf
Basic Properties
Compound ID
E3L008455
Internal ID
BDB008455
Molecular formula
C16H14N4O2
Molecular weight
294.314000
Exact mass
294.111676
XLogP
1.3676
TPSA
77.5600
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 3.30000000 nM
5 activity record(s) imported
InChIKey
UFCYAFSJOZTJKT-UHFFFAOYSA-N
SMILES
O=C1NN=C2CN(C(=O)C3CC3)Cc3[nH]c4cccc1c4c32
Aliases
BDBM207602 (preferred) 2-(cyclopropanecarbonyl)-2,3,4,9-tetrahydro-2,4, 9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207602 (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:BDBM207602 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207602 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CN(C(=O)C3CC3)Cc3[nH]c4cccc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008455/BDB008455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008455/BDB008455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008455/BDB008455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008455/BDB008455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008455/BDB008455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207602 IC50 3.3 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207602 IC50 3300 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207602 IC50 3300 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207602 IC50 3.3 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207602 EC50 6.8 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1