< Back to small molecule database

BDBM50032874

E3L044684
Internal ID: BDB044684
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB044684/BDB044684.sdf
Basic Properties
Compound ID
E3L044684
Internal ID
BDB044684
Molecular formula
C26H30ClN7O
Molecular weight
492.027000
Exact mass
491.220036
XLogP
4.3537
TPSA
138.5000
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 9218.00000000 nM
1 activity record(s) imported
InChIKey
IOLSRAXZCKDSPO-FIKGOQFSSA-N
SMILES
NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
Aliases
BDBM50032874 (preferred) BDBM50032874 (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:BDBM50032874 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50032874 Open - 10.1021/jm5010607 PMID: 25405503
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044684/BDB044684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044684/BDB044684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044684/BDB044684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044684/BDB044684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044684/BDB044684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50032874 Ki 9218 nM Low DOI: 10.1021/jm5010607
PMID: 25405503 		1