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BDBM50178161

E3L047618
Internal ID: BDB047618
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047618/BDB047618.sdf
Basic Properties
Compound ID
E3L047618
Internal ID
BDB047618
Molecular formula
C19H19N5O2
Molecular weight
349.394000
Exact mass
349.153875
XLogP
2.4818
TPSA
102.0400
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
SYEXTYCMJGDJHE-SNVBAGLBSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C(N)=O)nn4C)c2N1
Aliases
BDBM50178161 (preferred) BDBM50178161 (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:BDBM50178161 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178161 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C(N)=O)nn4C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047618/BDB047618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047618/BDB047618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047618/BDB047618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047618/BDB047618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047618/BDB047618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178161 IC50 77 nM High DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178161 EC50 1900 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1