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BDBM50583795

E3L061461
Internal ID: BDB061461
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB061461/BDB061461.sdf
Basic Properties
Compound ID
E3L061461
Internal ID
BDB061461
Molecular formula
C80H121N21O22S
Molecular weight
1761.040000
Exact mass
1759.871576
XLogP
-5.9401
TPSA
712.7400
HBA / HBD
24 / 27
Rotatable bonds
41
Heavy atoms / rings
124 / 4
Activity summary
IC50 unknown 372.00000000 nM
2 activity record(s) imported
InChIKey
AUJZFYKELDELPE-DAPVHDTESA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CO)C(N)=O
Aliases
BDBM50583795 (preferred) Ac(1)-Tyr-Leu-Arg-Phe-Thr-Leu-Cys(1)-Arg-Tyr-Glu-Ser-Ala-Leu-Ser-NH2 (source_name) BDBM50583795 (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:BDBM50583795 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583795 Open - 10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem CID166631694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CO)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061461/BDB061461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061461/BDB061461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061461/BDB061461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061461/BDB061461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061461/BDB061461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50583795 IC50 372 nM Moderate DOI: 10.1021/acs.jmedchem.1c00651
PMID: 34044534 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50583795 IC50 673 nM Moderate DOI: 10.1021/acs.jmedchem.1c00651
PMID: 34044534 		1