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BDBM50443231

E3L056406
Internal ID: BDB056406
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056406/BDB056406.sdf
Basic Properties
Compound ID
E3L056406
Internal ID
BDB056406
Molecular formula
C19H19N5O3S
Molecular weight
397.460000
Exact mass
397.120860
XLogP
4.2024
TPSA
130.0300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 5120.00000000 nM
1 activity record(s) imported
InChIKey
PJXWUXARDBIOKJ-GHVJWSGMSA-N
SMILES
Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O
Aliases
BDBM50443231 (preferred) BDBM50443231 (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:BDBM50443231 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443231 Open - 10.1021/jm401334s PMID: 24144283
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056406/BDB056406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056406/BDB056406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056406/BDB056406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056406/BDB056406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056406/BDB056406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50443231 Ki 5120 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1