BDBM50468274 CHEMBL4282794

SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(O)=O)c(c1)C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O

InChI Key: InChIKey=NRUDKWCWETWQQK-KURBARKFSA-N

Data: 2 EC50

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 2 hits for monomerid = 50468274   

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
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50468274 (CHEMBL4282794) Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(O)=O)c(c1)C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O |r,c:118,122| Show InChI InChI=1S/C100H140N24O38S/c1-44(2)27-59(83(104)143)114-94(154)64(35-74(103)130)119-98(158)69(41-125)124-97(157)68(39-81(141)142)120-88(148)58(22-26-163-8)111-84(144)47(7)109-89(149)66(37-79(137)138)121-90(150)60(28-45(3)4)116-92(152)62(31-49-40-105-43-108-49)117-96(156)67(38-80(139)140)122-99(159)70(42-126)123-91(151)61(29-46(5)6)115-87(147)57(18-19-77(133)134)113-93(153)63(34-73(102)129)118-86(146)56(11-9-10-23-101)112-95(155)65(36-78(135)136)110-76(132)21-24-106-75(131)20-25-107-85(145)48-12-15-52(100(160)161)55(30-48)82-53-16-13-50(127)32-71(53)162-72-33-51(128)14-17-54(72)82/h12-17,30,32-33,40,43-47,53,56-70,82,125-126,128H,9-11,18-29,31,34-39,41-42,101H2,1-8H3,(H2,102,129)(H2,103,130)(H2,104,143)(H,105,108)(H,106,131)(H,107,145)(H,109,149)(H,110,132)(H,111,144)(H,112,155)(H,113,153)(H,114,154)(H,115,147)(H,116,152)(H,117,156)(H,118,146)(H,119,158)(H,120,148)(H,121,150)(H,122,159)(H,123,151)(H,124,157)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,160,161)/t47-,53?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to recombinant human HSF1 monomer expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay				Bioorg Med Chem 26: 5299-5306 (2018) Article DOI: 10.1016/j.bmc.2018.04.018 BindingDB Entry DOI: 10.7270/Q2805593
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50468274 (CHEMBL4282794) Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(O)=O)c(c1)C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O |r,c:118,122| Show InChI InChI=1S/C100H140N24O38S/c1-44(2)27-59(83(104)143)114-94(154)64(35-74(103)130)119-98(158)69(41-125)124-97(157)68(39-81(141)142)120-88(148)58(22-26-163-8)111-84(144)47(7)109-89(149)66(37-79(137)138)121-90(150)60(28-45(3)4)116-92(152)62(31-49-40-105-43-108-49)117-96(156)67(38-80(139)140)122-99(159)70(42-126)123-91(151)61(29-46(5)6)115-87(147)57(18-19-77(133)134)113-93(153)63(34-73(102)129)118-86(146)56(11-9-10-23-101)112-95(155)65(36-78(135)136)110-76(132)21-24-106-75(131)20-25-107-85(145)48-12-15-52(100(160)161)55(30-48)82-53-16-13-50(127)32-71(53)162-72-33-51(128)14-17-54(72)82/h12-17,30,32-33,40,43-47,53,56-70,82,125-126,128H,9-11,18-29,31,34-39,41-42,101H2,1-8H3,(H2,102,129)(H2,103,130)(H2,104,143)(H,105,108)(H,106,131)(H,107,145)(H,109,149)(H,110,132)(H,111,144)(H,112,155)(H,113,153)(H,114,154)(H,115,147)(H,116,152)(H,117,156)(H,118,146)(H,119,158)(H,120,148)(H,121,150)(H,122,159)(H,123,151)(H,124,157)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,160,161)/t47-,53?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>8.00E+3	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Binding affinity to recombinant human HSF1 monomer delta LZ1-3 mutant expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polariza...				Bioorg Med Chem 26: 5299-5306 (2018) Article DOI: 10.1016/j.bmc.2018.04.018 BindingDB Entry DOI: 10.7270/Q2805593
					More data for this Ligand-Target Pair