< Back to small molecule database

BDBM476353

E3L020248
Internal ID: BDB020248
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020248/BDB020248.sdf
Basic Properties
Compound ID
E3L020248
Internal ID
BDB020248
Molecular formula
C39H51ClN6O4S
Molecular weight
735.395000
Exact mass
734.338103
XLogP
5.6516
TPSA
120.2400
HBA / HBD
8 / 3
Rotatable bonds
13
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
JGKDKJQMAPDFAN-NGSOWYGKSA-N
SMILES
NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1
Aliases
BDBM476353 (preferred) 2-chlorophenyl (3S)-4-[N2-(2-benzyl-2-azaspiro[4.5]dec-8-yl)-D-lysyl]-3-[(thiophen-2-ylmethyl)carbamoyl]piperazine-1-carboxylate (source_name) BDBM476353 (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:BDBM476353 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476353 Open - 10.7270/Q2JD50W8
PubChem CID146257573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020248/BDB020248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020248/BDB020248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020248/BDB020248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020248/BDB020248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020248/BDB020248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476353 IC50 24 nM High DOI: 10.7270/Q2JD50W8 1