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(4R)-4-methyl-6-[1-(2-

E3L016155
Internal ID: BDB016155
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016155/BDB016155.sdf
Basic Properties
Compound ID
E3L016155
Internal ID
BDB016155
Molecular formula
C26H25N3O
Molecular weight
395.506000
Exact mass
395.199762
XLogP
5.6936
TPSA
46.0600
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 544.00000000 nM
1 activity record(s) imported
InChIKey
QXUNYMAJNRHZOA-GOSISDBHSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3CCc3ccccc3)c2N1
Aliases
BDBM349223 (preferred) (4R)-4-methyl-6-[1-(2- (source_name) BDBM349223 (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:BDBM349223 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349223 Open - 10.7270/Q2GM89FR
PubChem CID121278186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3CCc3ccccc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016155/BDB016155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016155/BDB016155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016155/BDB016155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016155/BDB016155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016155/BDB016155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349223 IC50 544 nM Moderate DOI: 10.7270/Q2GM89FR 1