BDBM50302077 (3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobutyl-9-methyl-6-(6-oxooctyl)-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetraone::CHEMBL583130

SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

InChI Key: InChIKey=RIIWGLKYAIUMGL-LQMNMMRTSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50302077   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry				ACS Med Chem Lett 2: 703-707 (2011) Article DOI: 10.1021/ml200136e BindingDB Entry DOI: 10.7270/Q2GQ6ZRX
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay				J Med Chem 52: 7836-46 (2009) Article DOI: 10.1021/jm900850t BindingDB Entry DOI: 10.7270/Q2M046DK
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	143	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay				J Med Chem 52: 7836-46 (2009) Article DOI: 10.1021/jm900850t BindingDB Entry DOI: 10.7270/Q2M046DK
					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry				ACS Med Chem Lett 2: 703-707 (2011) Article DOI: 10.1021/ml200136e BindingDB Entry DOI: 10.7270/Q2GQ6ZRX
					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay				J Med Chem 52: 7836-46 (2009) Article DOI: 10.1021/jm900850t BindingDB Entry DOI: 10.7270/Q2M046DK
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cells nuclear extract using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by spectrophotometry				ACS Med Chem Lett 2: 703-707 (2011) Article DOI: 10.1021/ml200136e BindingDB Entry DOI: 10.7270/Q2GQ6ZRX
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry				ACS Med Chem Lett 2: 703-707 (2011) Article DOI: 10.1021/ml200136e BindingDB Entry DOI: 10.7270/Q2GQ6ZRX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50302077 ((3S,6S,9S,13S)-3-((1H-indol-3-yl)methyl)-13-isobut...) Show SMILES CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C31H45N5O5/c1-5-23(37)11-7-6-8-14-26-30(40)36-27(16-21-18-32-25-13-10-9-12-24(21)25)31(41)34-22(15-19(2)3)17-28(38)33-20(4)29(39)35-26/h9-10,12-13,18-20,22,26-27,32H,5-8,11,14-17H2,1-4H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)/t20-,22-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay				J Med Chem 52: 7836-46 (2009) Article DOI: 10.1021/jm900850t BindingDB Entry DOI: 10.7270/Q2M046DK
					More data for this Ligand-Target Pair