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BDBM783278

E3L042275

Internal ID: BDB042275

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042275/BDB042275.sdf

Basic Properties

Compound ID

E3L042275

Internal ID

BDB042275

Molecular formula

C65H84F2N10O8

Molecular weight

1171.445000

Exact mass

1170.644166

XLogP

4.9640

TPSA

180.2800

HBA / HBD

14 / 4

Rotatable bonds

Heavy atoms / rings

85 / 11

Activity summary

IC50 unknown 16.00000000 nM
1 activity record(s) imported

InChIKey

DCCKHDGXWFCIQA-ZAMQAMGFSA-N

SMILES

Cc1cc(OC[C@@H]2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)cc(OC[C@@H]2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)c1

Aliases

BDBM783278 (preferred) BDBM783278 (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:BDBM783278	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783278	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(OC[C@@H]2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)cc(OC[C@@H]2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042275/BDB042275.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042275/BDB042275.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042275/BDB042275.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042275/BDB042275.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042275/BDB042275.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783278	IC50	16 nM	High	DOI: 10.7270/Q2XK8MC8	1