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US10875851, Example 11

E3L020250
Internal ID: BDB020250
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020250/BDB020250.sdf
Basic Properties
Compound ID
E3L020250
Internal ID
BDB020250
Molecular formula
C34H47ClN4O5S
Molecular weight
659.293000
Exact mass
658.295569
XLogP
5.5993
TPSA
111.2100
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
YBMQAWJYJBVHLV-KLDHXZRRSA-N
SMILES
CC1(CO)CCC(N[C@H](CC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
Aliases
BDBM476355 (preferred) US10875851, Example 11 (source_name) BDBM476355 (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:BDBM476355 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476355 Open - 10.7270/Q2JD50W8
PubChem CID146263641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(CO)CCC(N[C@H](CC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020250/BDB020250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020250/BDB020250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020250/BDB020250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020250/BDB020250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020250/BDB020250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476355 IC50 23 nM High DOI: 10.7270/Q2JD50W8 1