Compile Data Set for Download or QSAR

Found 146 hits of ic50 data for polymerid = 50006708   

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
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150818 (CHEMBL3774575) Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150821 (CHEMBL3775251) Show SMILES CCCOc1cc(OCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1 Show InChI InChI=1S/C26H34N6O6S/c1-5-9-36-18-11-19(37-10-7-6-8-27)13-20(12-18)38-24-15-23-22(31(3)26(33)32(23)4)14-21(24)29-39(34,35)25-16-30(2)17-28-25/h11-17,29H,5-10,27H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150820 (CHEMBL3774933) Show SMILES CCCOc1cc(OCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150812 (CHEMBL3775853 | US10702504, Compound D) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C26H29N3O7S/c1-6-12-35-17-8-7-9-18(13-17)36-24-16-22-21(28(2)26(30)29(22)3)15-20(24)27-37(31,32)19-10-11-23(33-4)25(14-19)34-5/h7-11,13-16,27H,6,12H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449285 (US10702504, Compound I-A10) Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C50H58N8O13S/c1-6-22-68-32-25-33(69-23-10-9-21-55(2)3)27-34(26-32)71-42-29-40-39(56(4)50(65)57(40)5)28-37(42)54-72(66,67)35-14-11-13-31(24-35)46(61)52-20-8-7-19-51-44(60)30-70-41-16-12-15-36-45(41)49(64)58(48(36)63)38-17-18-43(59)53-47(38)62/h11-16,24-29,38,54H,6-10,17-23,30H2,1-5H3,(H,51,60)(H,52,61)(H,53,59,62)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150808 (CHEMBL3774507 | US10702504, Compound C) Show SMILES CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1 Show InChI InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449269 (US10702504, Compound I-A6) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C50H57N7O15S/c1-4-20-70-33-11-6-12-34(28-33)72-42-30-40-39(55(2)50(64)56(40)3)29-37(42)54-73(65,66)35-13-5-10-32(27-35)46(60)52-19-9-22-68-24-26-69-25-23-67-21-8-18-51-44(59)31-71-41-15-7-14-36-45(41)49(63)57(48(36)62)38-16-17-43(58)53-47(38)61/h5-7,10-15,27-30,38,54H,4,8-9,16-26,31H2,1-3H3,(H,51,59)(H,52,60)(H,53,58,61)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150758 (CHEMBL3775901) Show SMILES CCCOc1cc(OCCCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1 Show InChI InChI=1S/C28H38N6O6S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-29)15-22(14-20)40-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-41(36,37)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449307 (US10702504, Compound I-B4) Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1 |r| Show InChI InChI=1S/C61H81N9O14S2/c1-10-22-82-45-31-46(83-23-12-11-21-67(6)7)33-47(32-45)84-53-35-51-50(68(8)60(76)69(51)9)34-49(53)66-86(77,78)48-15-13-14-43(29-48)57(73)62-20-24-79-25-26-80-27-28-81-38-54(72)65-56(61(3,4)5)59(75)70-37-44(71)30-52(70)58(74)63-36-41-16-18-42(19-17-41)55-40(2)64-39-85-55/h13-19,29,31-35,39,44,52,56,66,71H,10-12,20-28,30,36-38H2,1-9H3,(H,62,73)(H,63,74)(H,65,72)/t44-,52+,56-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449304 (US10702504, Compound I-B2) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1 |r| Show InChI InChI=1S/C53H64N8O12S2/c1-8-20-72-38-12-10-13-39(26-38)73-45-28-43-42(59(6)52(67)60(43)7)27-41(45)58-75(68,69)40-14-9-11-36(24-40)49(64)54-19-21-70-22-23-71-31-46(63)57-48(53(3,4)5)51(66)61-30-37(62)25-44(61)50(65)55-29-34-15-17-35(18-16-34)47-33(2)56-32-74-47/h9-18,24,26-28,32,37,44,48,58,62H,8,19-23,25,29-31H2,1-7H3,(H,54,64)(H,55,65)(H,57,63)/t37-,44+,48-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449296 (US10702504, Compound I-A12) Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C56H70N8O16S/c1-6-22-77-38-31-39(78-25-8-7-21-61(2)3)33-40(32-38)80-48-35-46-45(62(4)56(71)63(46)5)34-43(48)60-81(72,73)41-14-9-13-37(30-41)52(67)58-20-12-24-75-27-29-76-28-26-74-23-11-19-57-50(66)36-79-47-16-10-15-42-51(47)55(70)64(54(42)69)44-17-18-49(65)59-53(44)68/h9-10,13-16,30-35,44,60H,6-8,11-12,17-29,36H2,1-5H3,(H,57,66)(H,58,67)(H,59,65,68)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449294 (US10702504, Compound I-A11) Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCCCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C54H66N8O13S/c1-6-26-72-36-29-37(73-27-14-13-25-59(2)3)31-38(30-36)75-46-33-44-43(60(4)54(69)61(44)5)32-41(46)58-76(70,71)39-18-15-17-35(28-39)50(65)56-24-12-10-8-7-9-11-23-55-48(64)34-74-45-20-16-19-40-49(45)53(68)62(52(40)67)42-21-22-47(63)57-51(42)66/h15-20,28-33,42,58H,6-14,21-27,34H2,1-5H3,(H,55,64)(H,56,65)(H,57,63,66)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150822 (CHEMBL3775348) Show SMILES CCCOc1cc(OCCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1 Show InChI InChI=1S/C27H36N6O6S/c1-5-10-37-19-12-20(38-11-8-6-7-9-28)14-21(13-19)39-25-16-24-23(32(3)27(34)33(24)4)15-22(25)30-40(35,36)26-17-31(2)18-29-26/h12-18,30H,5-11,28H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150756 (CHEMBL3774766) Show SMILES CCCOc1cc(OCCCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C32H42N4O8S/c1-6-14-42-22-16-23(43-15-10-8-7-9-13-33)18-24(17-22)44-30-21-28-27(35(2)32(37)36(28)3)20-26(30)34-45(38,39)25-11-12-29(40-4)31(19-25)41-5/h11-12,16-21,34H,6-10,13-15,33H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150819 (CHEMBL3774542) Show SMILES CCCOc1cc(OCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C29H36N4O8S/c1-6-11-39-19-13-20(40-12-7-10-30)15-21(14-19)41-27-18-25-24(32(2)29(34)33(25)3)17-23(27)31-42(35,36)22-8-9-26(37-4)28(16-22)38-5/h8-9,13-18,31H,6-7,10-12,30H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150812 (CHEMBL3775853 | US10702504, Compound D) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C26H29N3O7S/c1-6-12-35-17-8-7-9-18(13-17)36-24-16-22-21(28(2)26(30)29(22)3)15-20(24)27-37(31,32)19-10-11-23(33-4)25(14-19)34-5/h7-11,13-16,27H,6,12H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150811 (CHEMBL3775073) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1 Show InChI InChI=1S/C23H27N5O5S/c1-6-10-32-16-8-7-9-17(11-16)33-21-13-20-19(27(4)23(29)28(20)5)12-18(21)25-34(30,31)22-14-26(3)15(2)24-22/h7-9,11-14,25H,6,10H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449305 (US10702504, Compound I-B3) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1 |r| Show InChI InChI=1S/C55H68N8O13S2/c1-8-20-75-40-12-10-13-41(28-40)76-47-30-45-44(61(6)54(69)62(45)7)29-43(47)60-78(70,71)42-14-9-11-38(26-42)51(66)56-19-21-72-22-23-73-24-25-74-33-48(65)59-50(55(3,4)5)53(68)63-32-39(64)27-46(63)52(67)57-31-36-15-17-37(18-16-36)49-35(2)58-34-77-49/h9-18,26,28-30,34,39,46,50,60,64H,8,19-25,27,31-33H2,1-7H3,(H,56,66)(H,57,67)(H,59,65)/t39-,46+,50-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449309 (US10702504, Compound B) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Cc1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C31H31N3O6S/c1-33-27-17-23(16-21-10-12-24(13-11-21)40-20-22-8-6-5-7-9-22)26(19-28(27)34(2)31(33)35)32-41(36,37)25-14-15-29(38-3)30(18-25)39-4/h5-15,17-19,32H,16,20H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449224 (US10702504, Compound I-A4) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C44H45N7O12S/c1-4-20-61-27-11-8-12-28(22-27)63-36-24-34-33(49(2)44(58)50(34)3)23-31(36)48-64(59,60)29-13-7-10-26(21-29)40(54)46-19-6-5-18-45-38(53)25-62-35-15-9-14-30-39(35)43(57)51(42(30)56)32-16-17-37(52)47-41(32)55/h7-15,21-24,32,48H,4-6,16-20,25H2,1-3H3,(H,45,53)(H,46,54)(H,47,52,55)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150808 (CHEMBL3774507 | US10702504, Compound C) Show SMILES CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1 Show InChI InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150757 (CHEMBL3774770) Show SMILES CCCOc1cc(OCCCCCCO)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1 Show InChI InChI=1S/C28H37N5O7S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-34)15-22(14-20)40-26-17-25-24(32(3)28(35)33(25)4)16-23(26)30-41(36,37)27-18-31(2)19-29-27/h13-19,30,34H,5-12H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150761 (CHEMBL3775689) Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCC2CCOC2)c1 Show InChI InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150801 (CHEMBL3775132) Show SMILES CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)C2CC2)c1 Show InChI InChI=1S/C22H27N3O5S/c1-14(2)13-29-15-6-5-7-16(10-15)30-21-12-20-19(24(3)22(26)25(20)4)11-18(21)23-31(27,28)17-8-9-17/h5-7,10-12,14,17,23H,8-9,13H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150796 (CHEMBL3774529) Show SMILES COCCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1 Show InChI InChI=1S/C24H29N5O6S/c1-16-25-23(15-27(16)2)36(31,32)26-19-13-20-21(29(4)24(30)28(20)3)14-22(19)35-18-9-6-8-17(12-18)34-11-7-10-33-5/h6,8-9,12-15,26H,7,10-11H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150815 (CHEMBL3775263) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150818 (CHEMBL3774575) Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114311 BindingDB Entry DOI: 10.7270/Q2SB49VN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150803 (CHEMBL3774452) Show SMILES CCCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1 Show InChI InChI=1S/C24H29N5O5S/c1-6-7-11-33-17-9-8-10-18(12-17)34-22-14-21-20(28(4)24(30)29(21)5)13-19(22)26-35(31,32)23-15-27(3)16(2)25-23/h8-10,12-15,26H,6-7,11H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150759 (CHEMBL3774638) Show SMILES CCCOc1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1 Show InChI InChI=1S/C33H46N6O8S/c1-8-14-44-23-16-24(45-15-12-10-9-11-13-34-31(40)47-33(2,3)4)18-25(17-23)46-29-20-28-27(38(6)32(41)39(28)7)19-26(29)36-48(42,43)30-21-37(5)22-35-30/h16-22,36H,8-15H2,1-7H3,(H,34,40)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150813 (CHEMBL3774653) Show SMILES CCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1 Show InChI InChI=1S/C22H25N5O5S/c1-6-31-15-8-7-9-16(10-15)32-20-12-19-18(26(4)22(28)27(19)5)11-17(20)24-33(29,30)21-13-25(3)14(2)23-21/h7-13,24H,6H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150812 (CHEMBL3775853 | US10702504, Compound D) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 Show InChI InChI=1S/C26H29N3O7S/c1-6-12-35-17-8-7-9-18(13-17)36-24-16-22-21(28(2)26(30)29(22)3)15-20(24)27-37(31,32)19-10-11-23(33-4)25(14-19)34-5/h7-11,13-16,27H,6,12H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars		n/a	n/a	218	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antagonism of the 5-HT-3 receptor determined by inhibition of 5-HT-induced depolarization of the isolated rat vagus nerve.				Citation and Details
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150816 (CHEMBL3775286) Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C26H25N5O5S/c1-29-15-25(27-17-29)37(33,34)28-21-13-22-23(31(3)26(32)30(22)2)14-24(21)36-20-11-7-10-19(12-20)35-16-18-8-5-4-6-9-18/h4-15,17,28H,16H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150760 (CHEMBL3774883) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCCCCN(C)C)c1 Show InChI InChI=1S/C29H36N4O7S/c1-31(2)14-7-8-15-39-20-10-9-11-21(16-20)40-27-19-25-24(32(3)29(34)33(25)4)18-23(27)30-41(35,36)22-12-13-26(37-5)28(17-22)38-6/h9-13,16-19,30H,7-8,14-15H2,1-6H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50150814 (CHEMBL3775640) Show SMILES Cc1nc(cn1C)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C27H27N5O5S/c1-18-28-26(16-30(18)2)38(34,35)29-22-14-23-24(32(4)27(33)31(23)3)15-25(22)37-21-12-8-11-20(13-21)36-17-19-9-6-5-7-10-19/h5-16,29H,17H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas MD Anderson Cancer Center Curated by ChEMBL					Assay Description Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...				J Med Chem 59: 1440-54 (2016) Article DOI: 10.1021/acs.jmedchem.5b00405 BindingDB Entry DOI: 10.7270/Q26975F4
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449232 (US10702504, Compound I-A5) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCCCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C48H53N7O12S/c1-4-24-65-31-15-12-16-32(26-31)67-40-28-38-37(53(2)48(62)54(38)3)27-35(40)52-68(63,64)33-17-11-14-30(25-33)44(58)50-23-10-8-6-5-7-9-22-49-42(57)29-66-39-19-13-18-34-43(39)47(61)55(46(34)60)36-20-21-41(56)51-45(36)59/h11-19,25-28,36,52H,4-10,20-24,29H2,1-3H3,(H,49,57)(H,50,58)(H,51,56,59)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449322 (US10702504, Compound E) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1 |TLB:50:45:52:51.49.48,50:49:44.45.46:52,46:47:51:44.45.50,THB:46:45:51:47.52.48| Show InChI InChI=1S/C41H51N5O7S/c1-4-15-52-31-10-8-11-32(20-31)53-37-22-36-35(45(2)40(49)46(36)3)21-34(37)44-54(50,51)33-12-7-9-30(19-33)39(48)43-14-6-5-13-42-38(47)26-41-23-27-16-28(24-41)18-29(17-27)25-41/h7-12,19-22,27-29,44H,4-6,13-18,23-26H2,1-3H3,(H,42,47)(H,43,48)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449303 (US10702504, Compound I-B1) Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCOCCOCCOc2cc(ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)-c2scnc2C)c1 |r| Show InChI InChI=1S/C60H68N8O13S2/c1-7-21-79-44-14-11-15-45(30-44)81-53-32-50-49(65(5)60(74)66(50)6)31-48(53)64-83(75,76)46-16-10-13-40(27-46)56(70)61-20-22-77-23-24-78-25-26-80-52-28-39(55-38(4)63-36-82-55)18-19-41(52)33-62-57(71)51-29-43(69)35-67(51)59(73)54(37(2)3)68-34-42-12-8-9-17-47(42)58(68)72/h8-19,27-28,30-32,36-37,43,51,54,64,69H,7,20-26,29,33-35H2,1-6H3,(H,61,70)(H,62,71)/t43-,51+,54+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	CHEMBL5276376 Show SMILES CCCCN(CC(O)=O)C(=O)C(CCCNC(N)=N)NS(=O)(=O)c1ccc2CCCCc2c1 Show InChI InChI=1S/C22H35N5O5S/c1-2-3-13-27(15-20(28)29)21(30)19(9-6-12-25-22(23)24)26-33(31,32)18-11-10-16-7-4-5-8-17(16)14-18/h10-11,14,19,26H,2-9,12-13,15H2,1H3,(H,28,29)(H4,23,24,25)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	338	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antagonism of the 5-HT-3 receptor determined by inhibition of 5-HT-induced depolarization of the isolated rat vagus nerve.				Citation and Details
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148478 (CHEMBL3769965 | US10702504, Compound A) Show SMILES COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 Show InChI InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Scr...				J Med Chem 59: 1642-7 (2016) Article DOI: 10.1021/acs.jmedchem.5b00458 BindingDB Entry DOI: 10.7270/Q2JS9S9G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148468 (CHEMBL3769887) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1ccccc1 Show InChI InChI=1S/C23H23N3O6S/c1-25-18-13-17(24-33(28,29)16-10-11-20(30-3)22(12-16)31-4)21(14-19(18)26(2)23(25)27)32-15-8-6-5-7-9-15/h5-14,24H,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Scr...				J Med Chem 59: 1642-7 (2016) Article DOI: 10.1021/acs.jmedchem.5b00458 BindingDB Entry DOI: 10.7270/Q2JS9S9G
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148479 (CHEMBL3770259) Show SMILES COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccccc2)cc1 Show InChI InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-7-5-4-6-8-17)21(14-20(19)25(2)22(24)26)30-16-11-9-15(29-3)10-12-16/h4-14,23H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Scr...				J Med Chem 59: 1642-7 (2016) Article DOI: 10.1021/acs.jmedchem.5b00458 BindingDB Entry DOI: 10.7270/Q2JS9S9G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148470 (CHEMBL3771002) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1ccccc1 Show InChI InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h4-14,23H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Scr...				J Med Chem 59: 1642-7 (2016) Article DOI: 10.1021/acs.jmedchem.5b00458 BindingDB Entry DOI: 10.7270/Q2JS9S9G
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449221 (US10702504, Compound I-A3) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1ccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1 Show InChI InChI=1S/C50H57N7O17S/c1-55-37-27-35(54-75(65,66)33-14-16-39(67-3)42(26-33)68-4)41(28-38(37)56(2)50(55)64)74-32-12-10-31(11-13-32)72-29-44(59)51-18-6-20-69-22-24-71-25-23-70-21-7-19-52-45(60)30-73-40-9-5-8-34-46(40)49(63)57(48(34)62)36-15-17-43(58)53-47(36)61/h5,8-14,16,26-28,36,54H,6-7,15,17-25,29-30H2,1-4H3,(H,51,59)(H,52,60)(H,53,58,61)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449215 (US10702504, Compound I-A1) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1ccc(OCC(=O)NCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1 Show InChI InChI=1S/C44H45N7O14S/c1-49-31-21-29(48-66(59,60)27-14-16-33(61-3)36(20-27)62-4)35(22-32(31)50(2)44(49)58)65-26-12-10-25(11-13-26)63-23-38(53)45-18-5-6-19-46-39(54)24-64-34-9-7-8-28-40(34)43(57)51(42(28)56)30-15-17-37(52)47-41(30)55/h7-14,16,20-22,30,48H,5-6,15,17-19,23-24H2,1-4H3,(H,45,53)(H,46,54)(H,47,52,55)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449220 (US10702504, Compound I-A2) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1ccc(OCC(=O)NCCCCCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1 Show InChI InChI=1S/C48H53N7O14S/c1-53-35-25-33(52-70(63,64)31-18-20-37(65-3)40(24-31)66-4)39(26-36(35)54(2)48(53)62)69-30-16-14-29(15-17-30)67-27-42(57)49-22-9-7-5-6-8-10-23-50-43(58)28-68-38-13-11-12-32-44(38)47(61)55(46(32)60)34-19-21-41(56)51-45(34)59/h11-18,20,24-26,34,52H,5-10,19,21-23,27-28H2,1-4H3,(H,49,57)(H,50,58)(H,51,56,59)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148478 (CHEMBL3769965 | US10702504, Compound A) Show SMILES COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 Show InChI InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449284 (US10702504, Compound I-A9) Show SMILES Cc1nc(cn1C)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C47H55N9O15S/c1-29-50-42(26-53(29)2)72(64,65)52-33-24-35-36(55(4)47(63)54(35)3)25-38(33)71-31-10-5-9-30(23-31)69-27-40(58)48-15-7-17-66-19-21-68-22-20-67-18-8-16-49-41(59)28-70-37-12-6-11-32-43(37)46(62)56(45(32)61)34-13-14-39(57)51-44(34)60/h5-6,9-12,23-26,34,52H,7-8,13-22,27-28H2,1-4H3,(H,48,58)(H,49,59)(H,51,57,60)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449281 (US10702504, Compound I-A8) Show SMILES Cc1nc(cn1C)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCC(=O)NCCCCCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C45H51N9O12S/c1-27-48-40(24-51(27)2)67(62,63)50-31-22-33-34(53(4)45(61)52(33)3)23-36(31)66-29-14-11-13-28(21-29)64-25-38(56)46-19-9-7-5-6-8-10-20-47-39(57)26-65-35-16-12-15-30-41(35)44(60)54(43(30)59)32-17-18-37(55)49-42(32)58/h11-16,21-24,32,50H,5-10,17-20,25-26H2,1-4H3,(H,46,56)(H,47,57)(H,49,55,58)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM449280 (US10702504, Compound I-A7) Show SMILES Cc1nc(cn1C)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCC(=O)NCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)c1 Show InChI InChI=1S/C41H43N9O12S/c1-23-44-36(20-47(23)2)63(58,59)46-27-18-29-30(49(4)41(57)48(29)3)19-32(27)62-25-10-7-9-24(17-25)60-21-34(52)42-15-5-6-16-43-35(53)22-61-31-12-8-11-26-37(31)40(56)50(39(26)55)28-13-14-33(51)45-38(28)54/h7-12,17-20,28,46H,5-6,13-16,21-22H2,1-4H3,(H,42,52)(H,43,53)(H,45,51,54)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
DANA-FARBER CANCER INSTITUTE, INC. US Patent					Assay Description The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...				US Patent US10702504 (2020) BindingDB Entry DOI: 10.7270/Q22B921C
					More data for this Ligand-Target Pair
Transcription intermediary factor 1-alpha (Homo sapiens (Human))	BDBM50148480 (CHEMBL3770456) Show SMILES COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)cc2)cc1 Show InChI InChI=1S/C23H23N3O6S/c1-25-20-13-19(24-33(28,29)18-11-9-16(31-4)10-12-18)22(14-21(20)26(2)23(25)27)32-17-7-5-15(30-3)6-8-17/h5-14,24H,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	770	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Scr...				J Med Chem 59: 1642-7 (2016) Article DOI: 10.1021/acs.jmedchem.5b00458 BindingDB Entry DOI: 10.7270/Q2JS9S9G
					More data for this Ligand-Target Pair

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