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7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate

E3L049042
Internal ID: BDB049042
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB049042/BDB049042.sdf
Basic Properties
Compound ID
E3L049042
Internal ID
BDB049042
Molecular formula
C28H26ClN9O4
Molecular weight
588.028000
Exact mass
587.179628
XLogP
4.4334
TPSA
168.8100
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Ki > 3050.00000000 nM
1 activity record(s) imported
InChIKey
LCHKINZSWVDWJQ-XYWZPVONSA-N
SMILES
COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Aliases
BDBM50230322 (preferred) 7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate (source_name) BDBM50230322 (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:BDBM50230322 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230322 Open - 10.1021/acs.jmedchem.6b01460 PMID: 28085275
PubChem CID66744646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049042/BDB049042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049042/BDB049042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049042/BDB049042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049042/BDB049042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049042/BDB049042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50230322 Ki >3050 nM Low DOI: 10.1021/acs.jmedchem.6b01460
PMID: 28085275 		1