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BDBM50096792

E3L045681
Internal ID: BDB045681
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045681/BDB045681.sdf
Basic Properties
Compound ID
E3L045681
Internal ID
BDB045681
Molecular formula
C30H28Cl2N10O4
Molecular weight
663.526000
Exact mass
662.167205
XLogP
2.9411
TPSA
178.0200
HBA / HBD
9 / 4
Rotatable bonds
8
Heavy atoms / rings
46 / 6
Activity summary
Ki > 20000.00000000 nM
1 activity record(s) imported
InChIKey
NBMJTOOHXJGJNZ-RJOTYRNVSA-N
SMILES
CN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1
Aliases
BDBM50096792 (preferred) BDBM50096792 (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:BDBM50096792 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096792 Open - 10.1021/acsmedchemlett.5b00066 PMID: 26005539
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045681/BDB045681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045681/BDB045681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045681/BDB045681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045681/BDB045681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045681/BDB045681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50096792 Ki >20000 nM Low DOI: 10.1021/acsmedchemlett.5b00066
PMID: 26005539 		1