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BDBM783193

E3L042190
Internal ID: BDB042190
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042190/BDB042190.sdf
Basic Properties
Compound ID
E3L042190
Internal ID
BDB042190
Molecular formula
C60H81FN12O6
Molecular weight
1085.384000
Exact mass
1084.638607
XLogP
2.7326
TPSA
183.9800
HBA / HBD
12 / 4
Rotatable bonds
17
Heavy atoms / rings
79 / 10
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
JAGKLXJMJDZQDF-VBFIDOBASA-N
SMILES
Cc1ccc(Cc2cc3c([nH]c2=O)CCN3C(=O)CN2CCNC[C@@H]2CN2CCN(C(=O)CCCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CCc5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)[C@H](C)C3)C[C@H]2C)cc1
Aliases
BDBM783193 (preferred) BDBM783193 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM783193 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783193 Open - 10.7270/Q2XK8MC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cc2cc3c([nH]c2=O)CCN3C(=O)CN2CCNC[C@@H]2CN2CCN(C(=O)CCCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CCc5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)[C@H](C)C3)C[C@H]2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042190/BDB042190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042190/BDB042190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042190/BDB042190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042190/BDB042190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042190/BDB042190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783193 IC50 32 nM High DOI: 10.7270/Q2XK8MC8 1