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BDBM498928

E3L020908
Internal ID: BDB020908
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020908/BDB020908.sdf
Basic Properties
Compound ID
E3L020908
Internal ID
BDB020908
Molecular formula
C34H52N6O4S
Molecular weight
640.895000
Exact mass
640.377075
XLogP
4.4767
TPSA
122.8800
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 428.00000000 nM
1 activity record(s) imported
InChIKey
ALXRTSBZYYYROZ-WZLXPCSASA-N
SMILES
O=C(Nc1cccs1)[C@H]1CN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCCC2(CCNC2=O)C1
Aliases
BDBM498928 (preferred) N-((3S,4R)-1-((R)-3-cyclohexyl-2-(cyclohexylamino)pro-panoyl)-3-((thiophen-2-ylmethyl)carbamoyl)pi-peridin-4-yl)-1-oxo-2,7-diazaspiro[4.5]decane-7-carboxamide (source_name) BDBM498928 (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:BDBM498928 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498928 Open - 10.7270/Q2QF8X0T
PubChem CID162369426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccs1)[C@H]1CN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCCC2(CCNC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020908/BDB020908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020908/BDB020908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020908/BDB020908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020908/BDB020908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020908/BDB020908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498928 IC50 428 nM Moderate DOI: 10.7270/Q2QF8X0T 1