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BDBM50028142

E3L044588

Internal ID: BDB044588

Activity data available Local docking-ready structure

Dock with O15164 Dock with Q09472 Dock with Q12830 Dock with Q92793 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB044588/BDB044588.sdf

Basic Properties

Compound ID

E3L044588

Internal ID

BDB044588

Molecular formula

C25H23ClN2O3

Molecular weight

434.923000

Exact mass

434.139720

XLogP

6.0035

TPSA

69.6400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Kd unknown 6300.00000000 nM
7 activity record(s) imported

InChIKey

FAWSUKOIROHXAP-NPMXOYFQSA-N

SMILES

CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C

Aliases

BDBM50028142 (preferred) 4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid (source_name) BDBM50028142 (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:BDBM50028142	medium ; target=Transcription intermediary factor 1-alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50028142	medium ; target=Histone acetyltransferase p300
Q12830	BPTF;FAC1;FALZ Nucleosome-remodeling factor subunit BPTF	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50028142	medium ; target=Nucleosome-remodeling factor subunit BPTF
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50028142	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50028142	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50028142	Open	-	10.1021/jm5010539 PMID: 25249180
PubChem	CID52912222	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044588/BDB044588.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044588/BDB044588.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044588/BDB044588.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044588/BDB044588.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044588/BDB044588.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50028142	IC50	31623 nM	Low	DOI: 10.1021/jm5010539 PMID: 25249180	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50028142	Kd	6300 nM	Low	DOI: 10.1021/jm5010539 PMID: 25249180	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50028142	IC50	<7943 nM	Uncertain	DOI: 10.1021/jm5010539 PMID: 25249180	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50028142	IC50	31623 nM	Low	DOI: 10.1021/jm5010539 PMID: 25249180	1
Nucleosome-remodeling factor subunit BPTF Q12830 E3 ligase component	BindingDB:BDBM50028142	IC50	<31623 nM	Uncertain	DOI: 10.1021/jm5010539 PMID: 25249180	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50028142	IC50	15849 nM	Low	DOI: 10.1021/jm5010539 PMID: 25249180	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50028142	IC50	10000 nM	Low	DOI: 10.1021/jm5010539 PMID: 25249180	1