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BDBM380615

E3L016778
Internal ID: BDB016778
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016778/BDB016778.sdf
Basic Properties
Compound ID
E3L016778
Internal ID
BDB016778
Molecular formula
C20H17ClN6O
Molecular weight
392.850000
Exact mass
392.115237
XLogP
3.7114
TPSA
79.7000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
DAXLHHYYMDQRCH-UHFFFAOYSA-N
SMILES
Cc1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O
Aliases
BDBM380615 (preferred) 6-(4-chlorophenyl)-5-(3,7-dimethyl-3H-benzo[d][1,2,3]triazol-5-yl)-2-methyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380615 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM380615 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380615 Open - 10.7270/Q2TM7DFQ
PubChem CID86567240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016778/BDB016778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016778/BDB016778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016778/BDB016778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016778/BDB016778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016778/BDB016778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380615 IC50 7000 nM Low DOI: 10.7270/Q2TM7DFQ 1