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SMILES: CC(C)N(CCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12

InChI Key: InChIKey=MAWBAERKPHLBIA-UHFFFAOYSA-N

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50439624   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Endoplasmin


(Canis familiaris)		BDBM50439624
PNG
(CHEMBL1910764)
Show SMILES CC(C)N(CCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(24.17,-3.37,;24.17,-4.91,;25.5,-5.68,;22.84,-5.68,;21.5,-4.92,;21.5,-3.38,;20.16,-2.61,;20.16,-1.07,;21.08,.17,;22.62,.16,;23.39,1.49,;24.93,1.47,;25.71,2.81,;27.21,3.11,;27.38,4.64,;25.98,5.28,;24.95,4.14,;23.4,4.14,;22.63,2.82,;21.09,2.82,;20.17,1.42,;18.71,.95,;17.4,1.72,;17.41,3.26,;16.08,.96,;16.07,-.57,;17.39,-1.34,;18.7,-.59,;22.84,-7.22,;21.5,-8,;24.17,-7.99,;24.17,-9.53,;22.84,-10.31,;22.84,-11.85,;24.17,-12.61,;25.51,-11.84,;25.51,-10.3,;27.04,-11.84,;27.82,-13.17,;27.81,-10.5,;24.17,-14.14,;22.84,-14.92,;21.5,-14.15,;20.17,-14.93,;20.17,-16.47,;18.84,-17.24,;21.51,-17.24,;22.83,-16.47,;24.17,-17.24,;25.51,-16.46,;26.84,-17.23,;28.17,-16.46,;29.5,-17.23,;28.17,-14.92,;26.84,-14.15,;25.51,-14.92,)|
Show InChI InChI=1S/C39H32IN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43)
PDB
MMDB

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n/an/an/a 31n/an/an/an/an/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))		BDBM50439624
PNG
(CHEMBL1910764)
Show SMILES CC(C)N(CCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(24.17,-3.37,;24.17,-4.91,;25.5,-5.68,;22.84,-5.68,;21.5,-4.92,;21.5,-3.38,;20.16,-2.61,;20.16,-1.07,;21.08,.17,;22.62,.16,;23.39,1.49,;24.93,1.47,;25.71,2.81,;27.21,3.11,;27.38,4.64,;25.98,5.28,;24.95,4.14,;23.4,4.14,;22.63,2.82,;21.09,2.82,;20.17,1.42,;18.71,.95,;17.4,1.72,;17.41,3.26,;16.08,.96,;16.07,-.57,;17.39,-1.34,;18.7,-.59,;22.84,-7.22,;21.5,-8,;24.17,-7.99,;24.17,-9.53,;22.84,-10.31,;22.84,-11.85,;24.17,-12.61,;25.51,-11.84,;25.51,-10.3,;27.04,-11.84,;27.82,-13.17,;27.81,-10.5,;24.17,-14.14,;22.84,-14.92,;21.5,-14.15,;20.17,-14.93,;20.17,-16.47,;18.84,-17.24,;21.51,-17.24,;22.83,-16.47,;24.17,-17.24,;25.51,-16.46,;26.84,-17.23,;28.17,-16.46,;29.5,-17.23,;28.17,-14.92,;26.84,-14.15,;25.51,-14.92,)|
Show InChI InChI=1S/C39H32IN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43)
PDB

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PubMed
n/an/an/a 5.80n/an/an/an/an/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