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BDBM349246

E3L016178
Internal ID: BDB016178
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016178/BDB016178.sdf
Basic Properties
Compound ID
E3L016178
Internal ID
BDB016178
Molecular formula
C21H24N4O
Molecular weight
348.450000
Exact mass
348.195011
XLogP
3.8907
TPSA
77.0100
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 588.00000000 nM
1 activity record(s) imported
InChIKey
YYTABIIKEPXYPU-AYEGVYKISA-N
SMILES
C/C(=C/C(=N)c1cccc2c1N[C@H](C)CC(=O)N2)NCc1ccccc1
Aliases
BDBM349246 (preferred) BDBM349246 (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:BDBM349246 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349246 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C/C(=N)c1cccc2c1N[C@H](C)CC(=O)N2)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016178/BDB016178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016178/BDB016178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016178/BDB016178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016178/BDB016178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016178/BDB016178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349246 IC50 588 nM Moderate DOI: 10.7270/Q2GM89FR 1