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BDBM349247

E3L016179
Internal ID: BDB016179
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016179/BDB016179.sdf
Basic Properties
Compound ID
E3L016179
Internal ID
BDB016179
Molecular formula
C21H24N4O
Molecular weight
348.450000
Exact mass
348.195011
XLogP
3.6520
TPSA
77.0100
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 663.00000000 nM
1 activity record(s) imported
InChIKey
DGROHWPJVCVDDR-KKEVUOOCSA-N
SMILES
CN/C=C(\C(=N)Cc1ccccc1)c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349247 (preferred) BDBM349247 (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:BDBM349247 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349247 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C(\C(=N)Cc1ccccc1)c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016179/BDB016179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016179/BDB016179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016179/BDB016179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016179/BDB016179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016179/BDB016179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349247 IC50 663 nM Moderate DOI: 10.7270/Q2GM89FR 1