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BDBM207584

E3L008437
Internal ID: BDB008437
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008437/BDB008437.sdf
Basic Properties
Compound ID
E3L008437
Internal ID
BDB008437
Molecular formula
C31H32N4O
Molecular weight
476.624000
Exact mass
476.257612
XLogP
5.7636
TPSA
49.6300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 510.00000000 nM
5 activity record(s) imported
InChIKey
HYWFTJKIAJYAFU-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN(Cc2ccccc2)Cc2ccccc2)C1
Aliases
BDBM207584 (preferred) 16-[2-(Dibenzylamino)ethyl]-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM207584 (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:BDBM207584 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207584 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID71626463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN(Cc2ccccc2)Cc2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008437/BDB008437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008437/BDB008437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008437/BDB008437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008437/BDB008437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008437/BDB008437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207584 IC50 >1000000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207584 IC50 >1000 nM Moderate DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207584 IC50 >1000000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207584 IC50 510 nM Moderate DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207584 EC50 630 nM Moderate DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1