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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Calmodulin' AND taxid = 9913   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calmodulin


(Bos taurus)
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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n/an/an/a 1.24E+3n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to human calmodulin expressed in Escherichia coli using M124C-mBBr fluorescent biosensor by spectrofluorometer analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Calmodulin


(Bos taurus)
BDBM50045365
PNG
(CHEMBL3337496)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1/C100H171N39O26/c1-11-51(6)77(93(161)119-44-74(145)125-60(26-18-34-114-97(105)106)83(151)134-67(38-49(2)3)90(158)136-71(47-141)96(164)165)138-81(149)54(9)122-82(150)63(27-19-35-115-98(107)108)133-95(163)76(50(4)5)137-80(148)53(8)123-89(157)69(40-57-43-113-48-121-57)126-75(146)45-120-94(162)78(55(10)142)139-88(156)62(25-15-17-33-102)130-87(155)66(30-31-72(104)143)132-91(159)68(39-56-42-118-59-23-13-12-22-58(56)59)135-86(154)61(24-14-16-32-101)129-85(153)65(29-21-37-117-100(111)112)131-84(152)64(28-20-36-116-99(109)110)128-79(147)52(7)124-92(160)70(46-140)127-73(144)41-103/h12-13,22-23,42-43,48-55,60-71,76-78,118,140-142H,11,14-21,24-41,44-47,101-103H2,1-10H3,(H2,104,143)(H,113,121)(H,119,161)(H,120,162)(H,122,150)(H,123,157)(H,124,160)(H,125,145)(H,126,146)(H,127,144)(H,128,147)(H,129,153)(H,130,155)(H,131,152)(H,132,159)(H,133,163)(H,134,151)(H,135,154)(H,136,158)(H,137,148)(H,138,149)(H,139,156)(H,164,165)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t51-,52-,53-,54-,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-/s2
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n/an/an/a 1n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to calmodulin (unknown origin) by NMR analysis


Citation and Details
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50438365
PNG
(CHEMBL2408940)
Show SMILES COC(=O)[C@@]12Oc3c(C(=O)C1C(=O)C=C[C@H]2O)c(O)cc1C[C@@]24CC=C(C(=O)C2C(=O)c2c(O)cc(C)cc2[C@@H]4OC(C)=O)c31
Show InChI InChI=1S/C33H26O12/c1-12-8-16-22(18(36)9-12)27(40)25-26(39)15-6-7-32(25,30(16)44-13(2)34)11-14-10-19(37)23-28(41)24-17(35)4-5-20(38)33(24,31(42)43-3)45-29(23)21(14)15/h4-6,8-10,20,24-25,30,36-38H,7,11H2,1-3H3/t20-,24?,25?,30+,32+,33+/m1/s1
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n/an/an/a 18n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to human calmodulin expressed in Escherichia coli using M124C-mBBr fluorescent biosensor by spectrofluorometer analysis


Citation and Details
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50438364
PNG
(CHEMBL2408939)
Show SMILES COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2C[C@@]34CC=C(C(=O)C3C(=O)c3c(O)cc(C)cc3[C@@H]4OC(C)=O)c2c1O
Show InChI InChI=1S/C33H26O12/c1-12-8-16-22(19(37)9-12)30(42)26-27(39)15-6-7-33(26,31(16)45-13(2)34)11-14-10-20(38)25(28(40)21(14)15)29(41)23-17(35)4-5-18(36)24(23)32(43)44-3/h4-6,8-10,26,31,35-38,40H,7,11H2,1-3H3/t26?,31-,33-/m0/s1
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n/an/an/a 19n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to human calmodulin expressed in Escherichia coli using M124C-mBBr fluorescent biosensor by spectrofluorometer analysis


Citation and Details
More data for this
Ligand-Target Pair