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BDBM448532

E3L018903
Internal ID: BDB018903
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018903/BDB018903.sdf
Basic Properties
Compound ID
E3L018903
Internal ID
BDB018903
Molecular formula
C19H22N4O2
Molecular weight
338.411000
Exact mass
338.174276
XLogP
2.2967
TPSA
77.4500
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 296.00000000 nM
1 activity record(s) imported
InChIKey
HJJFVJNEFAUMTI-VXBULBDJSA-N
SMILES
CN/C=C1\C(=N)C=CC=C1c1ccc2c(c1)CN(C(=O)NC)CCO2
Aliases
BDBM448532 (preferred) BDBM448532 (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:BDBM448532 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448532 Open - 10.7270/Q2BV7KP0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C1\C(=N)C=CC=C1c1ccc2c(c1)CN(C(=O)NC)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018903/BDB018903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018903/BDB018903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018903/BDB018903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018903/BDB018903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018903/BDB018903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448532 IC50 296 nM Moderate DOI: 10.7270/Q2BV7KP0 1