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US10875851, Example 115

E3L020349
Internal ID: BDB020349
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020349/BDB020349.sdf
Basic Properties
Compound ID
E3L020349
Internal ID
BDB020349
Molecular formula
C34H50N6O3S
Molecular weight
622.880000
Exact mass
622.366510
XLogP
4.4159
TPSA
89.5100
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
YIPMFJWNVCSJGT-KNXMMVSXSA-N
SMILES
CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1cccs1
Aliases
BDBM476459 (preferred) US10875851, Example 115 (source_name) BDBM476459 (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:BDBM476459 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476459 Open - 10.7270/Q2JD50W8
PubChem CID146257416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020349/BDB020349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020349/BDB020349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020349/BDB020349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020349/BDB020349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020349/BDB020349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476459 IC50 3.8 nM Very high DOI: 10.7270/Q2JD50W8 1