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BDBM50618066

E3L063421
Internal ID: BDB063421
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063421/BDB063421.sdf
Basic Properties
Compound ID
E3L063421
Internal ID
BDB063421
Molecular formula
C30H25F3N10O2
Molecular weight
614.592000
Exact mass
614.211405
XLogP
5.4295
TPSA
159.7400
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 167.00000000 nM
1 activity record(s) imported
InChIKey
NHXPKWBZZUXBEZ-UHFFFAOYSA-N
SMILES
Cc1c2ccc(N(C)c3cc(C(F)(F)F)nc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
Aliases
BDBM50618066 (preferred) 2-[[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618066 (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:BDBM50618066 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618066 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172464275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc(N(C)c3cc(C(F)(F)F)nc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063421/BDB063421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063421/BDB063421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063421/BDB063421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063421/BDB063421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063421/BDB063421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618066 IC50 167 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1