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BDBM349287

E3L016217
Internal ID: BDB016217
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016217/BDB016217.sdf
Basic Properties
Compound ID
E3L016217
Internal ID
BDB016217
Molecular formula
C21H25N7O
Molecular weight
391.479000
Exact mass
391.212058
XLogP
3.0536
TPSA
125.7800
HBA / HBD
7 / 6
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
NDKKNTSLBVWOCV-PSPMEDNLSA-N
SMILES
CN/C=C(\C=N)C(=N)c1cc(-c2nccc3c2N[C@H](C)CC(=O)N3)ccc1NC
Aliases
BDBM349287 (preferred) BDBM349287 (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:BDBM349287 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349287 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)C(=N)c1cc(-c2nccc3c2N[C@H](C)CC(=O)N3)ccc1NC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016217/BDB016217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016217/BDB016217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016217/BDB016217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016217/BDB016217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016217/BDB016217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349287 IC50 54 nM High DOI: 10.7270/Q2GM89FR 1