< Back to small molecule database

(2R)-9-(4-chloro-1-methyl-

E3L016279
Internal ID: BDB016279
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016279/BDB016279.sdf
Basic Properties
Compound ID
E3L016279
Internal ID
BDB016279
Molecular formula
C19H17ClN2O2
Molecular weight
340.810000
Exact mass
340.097855
XLogP
4.6082
TPSA
43.2600
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 313.00000000 nM
1 activity record(s) imported
InChIKey
ZEPYGDPBZLVDRH-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cc4c(Cl)cccc4n3C)c2O1
Aliases
BDBM349354 (preferred) (2R)-9-(4-chloro-1-methyl- (source_name) BDBM349354 (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:BDBM349354 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349354 Open - 10.7270/Q2GM89FR
PubChem CID121278151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cc4c(Cl)cccc4n3C)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016279/BDB016279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016279/BDB016279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016279/BDB016279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016279/BDB016279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016279/BDB016279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349354 IC50 313 nM Moderate DOI: 10.7270/Q2GM89FR 1