BDBM50439625 CHEMBL2419341

SMILES: CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCCCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O

InChI Key: InChIKey=PUYUEPCBDWRZOF-BRYDXHNMSA-N

Data: 2 Kd

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 = 50439625   

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 protein 90 beta (Canis familiaris)	BDBM50439625 (CHEMBL2419341) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCCCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O |r,w:16.16,38.39,c:61,64,67,t:28| Show InChI InChI=1S/C63H78N6O13S/c1-34-26-42-54(48(70)33-45(56(42)73)67-60(74)35(2)14-13-15-51(79-9)57(82-61(64)75)37(4)28-36(3)55(72)52(27-34)80-10)66-23-12-11-22-65-53(71)30-38-16-18-46-43(29-38)62(5,6)58-40-32-41-50(81-49(40)20-24-68(46)58)21-25-69-47-19-17-39(83(76,77)78)31-44(47)63(7,8)59(41)69/h13-19,23,28-29,31-34,36,49-52,55,57,72H,11-12,20-22,24-27,30H2,1-10H3,(H6-,64,65,67,70,71,73,74,75,76,77,78)/b15-13?,35-14?,37-28+,66-23?/t34-,36+,49?,50?,51+,52+,55-,57+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to dog Grp94 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439625 (CHEMBL2419341) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCCCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O |r,w:16.16,38.39,c:61,64,67,t:28| Show InChI InChI=1S/C63H78N6O13S/c1-34-26-42-54(48(70)33-45(56(42)73)67-60(74)35(2)14-13-15-51(79-9)57(82-61(64)75)37(4)28-36(3)55(72)52(27-34)80-10)66-23-12-11-22-65-53(71)30-38-16-18-46-43(29-38)62(5,6)58-40-32-41-50(81-49(40)20-24-68(46)58)21-25-69-47-19-17-39(83(76,77)78)31-44(47)63(7,8)59(41)69/h13-19,23,28-29,31-34,36,49-52,55,57,72H,11-12,20-22,24-27,30H2,1-10H3,(H6-,64,65,67,70,71,73,74,75,76,77,78)/b15-13?,35-14?,37-28+,66-23?/t34-,36+,49?,50?,51+,52+,55-,57+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human Trap-1 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair