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BDBM498896

E3L020877
Internal ID: BDB020877
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020877/BDB020877.sdf
Basic Properties
Compound ID
E3L020877
Internal ID
BDB020877
Molecular formula
C32H47N7O3S
Molecular weight
609.841000
Exact mass
609.346109
XLogP
3.9533
TPSA
142.3400
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
KAANWQDHKDHCIJ-OYUWMTPXSA-N
SMILES
Cc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)C[C@@H]2C(=O)NCc2ccnc(N)c2)s1
Aliases
BDBM498896 (preferred) (3S,4R)-N-[(2-aminopyridin-4-yl)methyl]-1-(N,3-dicyclohexyl-D-alanyl)-4-{[(5-methyl-1,3-thiazol-2-yl)carbonyl]amino}pi-peridine-3-carboxamide (source_name) BDBM498896 (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:BDBM498896 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498896 Open - 10.7270/Q2QF8X0T
PubChem CID154623852 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)NCc2ccnc(N)c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020877/BDB020877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020877/BDB020877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020877/BDB020877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020877/BDB020877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020877/BDB020877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498896 IC50 65 nM High DOI: 10.7270/Q2QF8X0T 1