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(4R)-6-(3-chloro-2-

E3L016371
Internal ID: BDB016371
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016371/BDB016371.sdf
Basic Properties
Compound ID
E3L016371
Internal ID
BDB016371
Molecular formula
C17H17ClN2O
Molecular weight
300.789000
Exact mass
300.102941
XLogP
4.4580
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1039.00000000 nM
1 activity record(s) imported
InChIKey
AMGYKKLABABLCG-SNVBAGLBSA-N
SMILES
Cc1c(Cl)cccc1-c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349449 (preferred) (4R)-6-(3-chloro-2- (source_name) BDBM349449 (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:BDBM349449 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349449 Open - 10.7270/Q2GM89FR
PubChem CID121277653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)cccc1-c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016371/BDB016371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016371/BDB016371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016371/BDB016371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016371/BDB016371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016371/BDB016371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349449 IC50 1039 nM Low DOI: 10.7270/Q2GM89FR 1