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BDBM50200442

E3L048380
Internal ID: BDB048380
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048380/BDB048380.sdf
Basic Properties
Compound ID
E3L048380
Internal ID
BDB048380
Molecular formula
C14H18N4O2S
Molecular weight
306.391000
Exact mass
306.115047
XLogP
1.7794
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
KCLJTEPDRCJJDK-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2n[nH]c3c2CN(S(C)(=O)=O)CC3)c1
Aliases
BDBM50200442 (preferred) N-(3-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-amine (source_name) BDBM50200442 (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:BDBM50200442 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200442 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200442 Open - 10.1021/acs.jmedchem.6b01022 PMID: 27682507
PubChem CID134135271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2n[nH]c3c2CN(S(C)(=O)=O)CC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048380/BDB048380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048380/BDB048380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048380/BDB048380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048380/BDB048380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048380/BDB048380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200442 IC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200442 IC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1