E3Docker 2.0

5,11-Dihydroindolo[3,2-b]carbazole

E3L063103

Internal ID: BDB063103

Activity data available Local docking-ready structure

Dock with P35869

Structure

/e3_file/ligand_db/generated/BDB063103/BDB063103.sdf

Basic Properties

Compound ID

E3L063103

Internal ID

BDB063103

Molecular formula

C18H12N2

Molecular weight

256.308000

Exact mass

256.100048

XLogP

4.9556

TPSA

31.5800

HBA / HBD

0 / 2

Rotatable bonds

Heavy atoms / rings

20 / 5

Activity summary

Kd unknown 190.00000000 nM
1 activity record(s) imported

InChIKey

YCPBCVTUBBBNJJ-UHFFFAOYSA-N

SMILES

c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13

Aliases

BDBM50612688 (preferred) 5,11-Dihydroindolo[3,2-b]carbazole (source_name) BDBM50612688 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P35869	AHR;BHLHE76 Aryl hydrocarbon receptor	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50612688	medium ; target=Aryl hydrocarbon receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50612688	Open	-	10.7270/Q2154N8M PMID: 36274276
PubChem	CID95838	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063103/BDB063103.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063103/BDB063103.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063103/BDB063103.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063103/BDB063103.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063103/BDB063103.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aryl hydrocarbon receptor P35869 E3 ligase component	BindingDB:BDBM50612688	Kd	190 nM	Moderate	DOI: 10.7270/Q2154N8M PMID: 36274276	1