< Back to small molecule database

BDBM33447

E3L001757
Internal ID: BDB001757
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001757/BDB001757.sdf
Basic Properties
Compound ID
E3L001757
Internal ID
BDB001757
Molecular formula
C17H12O5
Molecular weight
296.278000
Exact mass
296.068473
XLogP
3.0939
TPSA
69.6500
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 6222.00000000 nM
2 activity record(s) imported
InChIKey
XPHAPQDWSYYERN-UHFFFAOYSA-N
SMILES
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1
Aliases
BDBM33447 (preferred) Furan-2-carboxylic acid 4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yl ester (source_name) BDBM33447 (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:BDBM33447 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33447 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID718321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001757/BDB001757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001757/BDB001757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001757/BDB001757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001757/BDB001757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001757/BDB001757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33447 IC50 6222 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33447 IC50 6222 nM Low DOI: 10.7270/Q2PV6HQB 1