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(4R)-6-(3-chloro-4-

E3L016356
Internal ID: BDB016356
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016356/BDB016356.sdf
Basic Properties
Compound ID
E3L016356
Internal ID
BDB016356
Molecular formula
C16H14ClFN2O
Molecular weight
304.752000
Exact mass
304.077869
XLogP
4.2887
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1016.00000000 nM
1 activity record(s) imported
InChIKey
DUTQOCITMGFJPY-SECBINFHSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc(F)c(Cl)c3)c2N1
Aliases
BDBM349434 (preferred) (4R)-6-(3-chloro-4- (source_name) BDBM349434 (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:BDBM349434 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349434 Open - 10.7270/Q2GM89FR
PubChem CID121278097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc(F)c(Cl)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016356/BDB016356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016356/BDB016356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016356/BDB016356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016356/BDB016356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016356/BDB016356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349434 IC50 1016 nM Low DOI: 10.7270/Q2GM89FR 1