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BDBM349486

E3L016407
Internal ID: BDB016407
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016407/BDB016407.sdf
Basic Properties
Compound ID
E3L016407
Internal ID
BDB016407
Molecular formula
C24H29N5O
Molecular weight
403.530000
Exact mass
403.237211
XLogP
4.6844
TPSA
80.2500
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
AWKZKSSSAAVVMA-BVDQGFEBSA-N
SMILES
CN/C=C(\C=N)c1ccc2c(c1)[C@@H](C)CCN2c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349486 (preferred) BDBM349486 (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:BDBM349486 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349486 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)c1ccc2c(c1)[C@@H](C)CCN2c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016407/BDB016407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016407/BDB016407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016407/BDB016407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016407/BDB016407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016407/BDB016407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349486 IC50 9 nM Very high DOI: 10.7270/Q2GM89FR 1