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BDBM50453955

E3L056870
Internal ID: BDB056870
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056870/BDB056870.sdf
Basic Properties
Compound ID
E3L056870
Internal ID
BDB056870
Molecular formula
C20H22N4O
Molecular weight
334.423000
Exact mass
334.179361
XLogP
3.3460
TPSA
53.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
MPXKOIKIRQBXKT-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2CC2CC2)C1
Aliases
BDBM50453955 (preferred) 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one (source_name) BDBM50453955 (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:BDBM50453955 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453955 Open - 10.1016/j.bmcl.2017.11.025 PMID: 29169673
PubChem CID132186817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056870/BDB056870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056870/BDB056870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056870/BDB056870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056870/BDB056870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056870/BDB056870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453955 IC50 31 nM High DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1