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BDBM50583851

E3L061517
Internal ID: BDB061517
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB061517/BDB061517.sdf
Basic Properties
Compound ID
E3L061517
Internal ID
BDB061517
Molecular formula
C66H103N21O16S
Molecular weight
1478.748000
Exact mass
1477.761237
XLogP
-5.6986
TPSA
616.8700
HBA / HBD
20 / 22
Rotatable bonds
25
Heavy atoms / rings
104 / 4
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
NHHUTPHLRWEMAP-SARDKLJWSA-N
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Aliases
BDBM50583851 (preferred) Ac(1)-Tyr-Leu-Arg-Phe-Lys-Pro-Lys-Asp-Arg-Gly-Gly-Cys(1)-NH2 (source_name) BDBM50583851 (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:BDBM50583851 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583851 Open - 10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem CID166634552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061517/BDB061517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061517/BDB061517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061517/BDB061517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061517/BDB061517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061517/BDB061517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50583851 IC50 65 nM High DOI: 10.1021/acs.jmedchem.1c00651
PMID: 34044534 		1