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BDBM50229736

E3L048971
Internal ID: BDB048971
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB048971/BDB048971.sdf
Basic Properties
Compound ID
E3L048971
Internal ID
BDB048971
Molecular formula
C83H140N32O18S3
Molecular weight
1970.440000
Exact mass
1969.018549
XLogP
-7.2020
TPSA
817.2500
HBA / HBD
26 / 29
Rotatable bonds
35
Heavy atoms / rings
136 / 5
Activity summary
Ki unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
XMFXXXBHZFJGDV-LNPBERGLSA-N
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
Aliases
BDBM50229736 (preferred) BDBM50229736 (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:BDBM50229736 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50229736 Open - 10.1021/acs.jmedchem.6b01548 PMID: 28045547
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](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048971/BDB048971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048971/BDB048971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048971/BDB048971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048971/BDB048971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048971/BDB048971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50229736 Ki 8.8 nM Very high DOI: 10.1021/acs.jmedchem.6b01548
PMID: 28045547 		1