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BDBM50200391

E3L048332
Internal ID: BDB048332
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048332/BDB048332.sdf
Basic Properties
Compound ID
E3L048332
Internal ID
BDB048332
Molecular formula
C18H21N5O
Molecular weight
323.400000
Exact mass
323.174610
XLogP
2.7534
TPSA
73.9500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 220.00000000 nM
3 activity record(s) imported
InChIKey
NZAWVJDDBLNIQI-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC#N)C1
Aliases
BDBM50200391 (preferred) 3-(5-acetyl-3-(m-tolylamino)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propanenitrile (source_name) BDBM50200391 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200391 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200391 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200391 Open - 10.1021/acs.jmedchem.6b01022; 10.7270/Q23N25G6 PMID: 27682507
PubChem CID121373031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048332/BDB048332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048332/BDB048332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048332/BDB048332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048332/BDB048332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048332/BDB048332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200391 IC50 220 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200391 IC50 220 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200391 IC50 220 nM Moderate DOI: 10.7270/Q23N25G6 1