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BDBM340493

E3L014710
Internal ID: BDB014710
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014710/BDB014710.sdf
Basic Properties
Compound ID
E3L014710
Internal ID
BDB014710
Molecular formula
C20H25N7O
Molecular weight
379.468000
Exact mass
379.212058
XLogP
1.8830
TPSA
127.8900
HBA / HBD
6 / 5
Rotatable bonds
6
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
OWBCAVLPOQFTNP-HXLWSQBSSA-N
SMILES
CN/C=C(\C=N)c1cccc(NC(=N)C2=C(NC)CCN(C(C)=O)C2)c1C#N
Aliases
BDBM340493 (preferred) BDBM340493 (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:BDBM340493 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340493 Open - 10.7270/Q23N25G6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C(\C=N)c1cccc(NC(=N)C2=C(NC)CCN(C(C)=O)C2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014710/BDB014710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014710/BDB014710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014710/BDB014710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014710/BDB014710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014710/BDB014710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340493 IC50 130 nM Moderate DOI: 10.7270/Q23N25G6 1