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BDBM50583793

E3L061459
Internal ID: BDB061459
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB061459/BDB061459.sdf
Basic Properties
Compound ID
E3L061459
Internal ID
BDB061459
Molecular formula
C83H125N23O23S
Molecular weight
1845.118000
Exact mass
1843.903938
XLogP
-7.6756
TPSA
764.7000
HBA / HBD
25 / 28
Rotatable bonds
50
Heavy atoms / rings
130 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LOGMKSCIHHUBHA-PQAGMQGCSA-N
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)NC1=O
Aliases
BDBM50583793 (preferred) Ac(1)-Tyr-Leu-Ile-Cys(1)-Val-Ser-Arg-Arg-Ala-Phe-Phe-Thr-Asp-Gln-Ser-NH2 (source_name) BDBM50583793 (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:BDBM50583793 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583793 Open - 10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem CID166636232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061459/BDB061459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061459/BDB061459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061459/BDB061459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061459/BDB061459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061459/BDB061459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50583793 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.1c00651
PMID: 34044534 		1