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BDBM498893

E3L020874
Internal ID: BDB020874
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020874/BDB020874.sdf
Basic Properties
Compound ID
E3L020874
Internal ID
BDB020874
Molecular formula
C35H47ClN6O3S
Molecular weight
667.320000
Exact mass
666.311888
XLogP
6.1108
TPSA
119.2200
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
KWPACCMRRRHMPE-LXLYTFERSA-N
SMILES
Cc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)C[C@@H]2C(=O)NCc2ccc3[nH]cc(Cl)c3c2)s1
Aliases
BDBM498893 (preferred) (3S,4R)-N-[(3-chloro-1H-indol-5-yl)methyl]-1-(N,3-dicyclohexyl-D-alanyl)-4-{[(5-methyl-1,3-thiazol-2-yl)carbonyl]amino}pi-peridine-3-carboxamide (source_name) BDBM498893 (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:BDBM498893 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498893 Open - 10.7270/Q2QF8X0T
PubChem CID142354492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)C[C@@H]2C(=O)NCc2ccc3[nH]cc(Cl)c3c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020874/BDB020874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020874/BDB020874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020874/BDB020874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020874/BDB020874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020874/BDB020874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498893 IC50 49 nM High DOI: 10.7270/Q2QF8X0T 1