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BDBM349281

E3L016211
Internal ID: BDB016211
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016211/BDB016211.sdf
Basic Properties
Compound ID
E3L016211
Internal ID
BDB016211
Molecular formula
C17H23ClN4O
Molecular weight
334.851000
Exact mass
334.156039
XLogP
3.8612
TPSA
77.0100
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 265.00000000 nM
1 activity record(s) imported
InChIKey
DCIMDZWAFBKGRB-VEPJWXINSA-N
SMILES
C[C@@H]1CC(=O)Nc2cc(Cl)cc(/C(C=N)=C/NC(C)(C)C)c2N1
Aliases
BDBM349281 (preferred) BDBM349281 (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:BDBM349281 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349281 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cc(Cl)cc(/C(C=N)=C/NC(C)(C)C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016211/BDB016211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016211/BDB016211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016211/BDB016211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016211/BDB016211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016211/BDB016211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349281 IC50 265 nM Moderate DOI: 10.7270/Q2GM89FR 1