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BDBM33471

E3L001781
Internal ID: BDB001781
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001781/BDB001781.sdf
Basic Properties
Compound ID
E3L001781
Internal ID
BDB001781
Molecular formula
C21H18N2O2S2
Molecular weight
394.521000
Exact mass
394.080970
XLogP
4.9244
TPSA
73.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AIEWVFVRSMCKDO-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(S(C)(=O)=O)sc3n2)cc1
Aliases
BDBM33471 (preferred) 6-(4-Methylphenyl)-2-(methylsulfonyl)-4-phenylthieno[2,3-b]pyridin-3-amine (source_name) BDBM33471 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33471 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33471 Open - 10.7270/Q2PV6HQB
PubChem CID1316236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(S(C)(=O)=O)sc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001781/BDB001781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001781/BDB001781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001781/BDB001781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001781/BDB001781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001781/BDB001781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33471 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1