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BDBM150062

E3L006675

Internal ID: BDB006675

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB006675/BDB006675.sdf

Basic Properties

Compound ID

E3L006675

Internal ID

BDB006675

Molecular formula

C22H20ClN7O

Molecular weight

433.903000

Exact mass

433.141786

XLogP

3.9842

TPSA

81.2100

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

31 / 6

Activity summary

IC50 unknown 3700.00000000 nM
2 activity record(s) imported

InChIKey

ZHPOSNUANCLXCO-LJQANCHMSA-N

SMILES

Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O

Aliases

BDBM150062 (preferred) (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150062 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM150062	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM150062	Open	-	10.7270/Q2NK3CRX; 10.1021/acs.jmedchem.6b01761 PMID: 28195723
PubChem	CID86287631	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006675/BDB006675.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006675/BDB006675.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006675/BDB006675.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006675/BDB006675.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006675/BDB006675.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM150062	IC50	3700 nM	Low	DOI: 10.1021/acs.jmedchem.6b01761 PMID: 28195723	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM150062	IC50	>37000 nM	Low	DOI: 10.7270/Q2NK3CRX	1