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BDBM50250892

E3L049878

Internal ID: BDB049878

Activity data available Local docking-ready structure

Dock with O15164 Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB049878/BDB049878.sdf

Basic Properties

Compound ID

E3L049878

Internal ID

BDB049878

Molecular formula

C26H28F2N6O

Molecular weight

478.547000

Exact mass

478.229266

XLogP

5.4683

TPSA

78.8400

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

IC50 unknown 2.00000000 nM
6 activity record(s) imported

InChIKey

IQJHFWBVPBSSGR-UHFFFAOYSA-N

SMILES

CNC(=O)c1c[nH]c2c(C(C)C)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12

Aliases

BDBM50250892 (preferred) 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide (source_name) BDBM50250892 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15164	TRIM24;RNF82;TIF1;TIF1A Transcription intermediary factor 1-alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50250892	medium ; target=Transcription intermediary factor 1-alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50250892	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50250892	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50250892	Open	-	10.1021/acs.jmedchem.7b01372; 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8 PMID: 29155580
PubChem	CID137635443	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)c1c[nH]c2c(C(C)C)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049878/BDB049878.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049878/BDB049878.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049878/BDB049878.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049878/BDB049878.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049878/BDB049878.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250892	IC50	2 nM	Very high	DOI: 10.7270/Q2BC42Q8	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250892	IC50	2.2 nM	Very high	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250892	IC50	2 nM	Very high	DOI: 10.7270/Q2BV7KP0	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50250892	EC50	53 nM	High	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250892	EC50	53 nM	High	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50250892	Kd	7600 nM	Low	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1