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BDBM50345643

E3L053323
Internal ID: BDB053323
Activity data available Local docking-ready structure
Dock with P38398
Structure
/e3_file/ligand_db/generated/BDB053323/BDB053323.sdf
Basic Properties
Compound ID
E3L053323
Internal ID
BDB053323
Molecular formula
C62H22N19O25P
Molecular weight
1463.940000
Exact mass
1463.077184
XLogP
-13.1029
TPSA
746.0500
HBA / HBD
18 / 0
Rotatable bonds
49
Heavy atoms / rings
107 / 2
Activity summary
Kd unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
YOTAZFQDBGZEQX-COYLPFMLSA-N
SMILES
[C][C][C@H]([C])[C@H]([N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C@@H]([C]OP([O])([O])=O)C(=O)N1[C][C][C][C@H]1C(=O)[N][C@H](C(=O)[N][C@@H]([C]c1ccccc1)C(=O)[N][C@@H]([C]C([N])=O)C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C][C]C([N])=O)C(=O)[N][C@H](C([O])=O)[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O]
Aliases
BDBM50345643 (preferred) BDBM50345643 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P38398 BRCA1;RNF53
Breast cancer type 1 susceptibility protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50345643 medium
; target=Breast cancer type 1 susceptibility protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345643 Open - 10.1021/jm1016413 PMID: 21574625
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C][C][C@H]([C])[C@H]([N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C@@H]([C]OP([O])([O])=O)C(=O)N1[C][C][C][C@H]1C(=O)[N][C@H](C(=O)[N][C@@H]([C]c1ccccc1)C(=O)[N][C@@H]([C]C([N])=O)C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C][C]C([N])=O)C(=O)[N][C@H](C([O])=O)[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053323/BDB053323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053323/BDB053323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053323/BDB053323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053323/BDB053323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053323/BDB053323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Breast cancer type 1 susceptibility protein
P38398
E3 ligase component 		BindingDB:BDBM50345643 Kd 410 nM Moderate DOI: 10.1021/jm1016413
PMID: 21574625 		1