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BDBM40332

E3L001999
Internal ID: BDB001999
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001999/BDB001999.sdf
Basic Properties
Compound ID
E3L001999
Internal ID
BDB001999
Molecular formula
C25H26N6O3S
Molecular weight
490.589000
Exact mass
490.178710
XLogP
3.9157
TPSA
102.0700
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VAFAMONLBOOCII-UHFFFAOYSA-N
SMILES
COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1
Aliases
BDBM40332 (preferred) 3-{(Furan-2-ylmethyl-thiophen-2-ylmethyl-amino)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-7-methyl-1H-quinolin-2-one (source_name) BDBM40332 (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:BDBM40332 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40332 Open - 10.7270/Q2BC3WZZ
PubChem CID649438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001999/BDB001999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001999/BDB001999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001999/BDB001999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001999/BDB001999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001999/BDB001999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40332 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1