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BDBM349226

E3L016158
Internal ID: BDB016158
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016158/BDB016158.sdf
Basic Properties
Compound ID
E3L016158
Internal ID
BDB016158
Molecular formula
C22H26N6O
Molecular weight
390.491000
Exact mass
390.216809
XLogP
3.6586
TPSA
112.8900
HBA / HBD
6 / 6
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
ZEGMWBOLKFYTOC-PEAVLORHSA-N
SMILES
CN/C=C(\C=N)C(=N)c1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)ccc1NC
Aliases
BDBM349226 (preferred) BDBM349226 (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:BDBM349226 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349226 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(-c2cccc3c2N[C@H](C)CC(=O)N3)ccc1NC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016158/BDB016158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016158/BDB016158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016158/BDB016158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016158/BDB016158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016158/BDB016158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349226 IC50 19 nM High DOI: 10.7270/Q2GM89FR 1