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BDBM349501

E3L016422
Internal ID: BDB016422
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016422/BDB016422.sdf
Basic Properties
Compound ID
E3L016422
Internal ID
BDB016422
Molecular formula
C25H29F2N5O
Molecular weight
453.537000
Exact mass
453.234017
XLogP
5.3070
TPSA
80.2500
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
FYJYBWQZXKKEEZ-JYRHQTBMSA-N
SMILES
CN/C=C(\C=N)c1cc2c(cc1C(F)F)N(c1cccc3c1N[C@H](C)CC(=O)N3)C[C@@H](C)C2
Aliases
BDBM349501 (preferred) BDBM349501 (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:BDBM349501 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349501 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)c1cc2c(cc1C(F)F)N(c1cccc3c1N[C@H](C)CC(=O)N3)C[C@@H](C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016422/BDB016422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016422/BDB016422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016422/BDB016422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016422/BDB016422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016422/BDB016422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349501 IC50 7 nM Very high DOI: 10.7270/Q2GM89FR 1