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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'illario' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
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
CAMK2A


(Homo sapiens (Human))
BDBM50430016
PNG
(CHEMBL2335444)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C197H335N67O41S2/c1-17-109(11)156(184(297)233-104-153(272)235-123(64-43-86-223-193(212)213)164(277)234-113(15)160(273)238-124(58-29-36-79-199)165(278)243-132(67-46-89-226-196(218)219)174(287)257-154(107(7)8)185(298)258-155(108(9)10)186(299)262-159(191(304)305)112(14)20-4)259-176(289)133(71-74-146(206)265)236-152(271)103-232-163(276)138(94-106(5)6)252-171(284)128(62-33-40-83-203)249-183(296)144-69-48-91-263(144)190(303)145-70-49-92-264(145)189(302)137(68-47-90-227-197(220)221)251-169(282)126(60-31-38-81-201)246-182(295)143(105-306)237-151(270)102-230-150(269)101-231-162(275)122(57-28-35-78-198)240-166(279)125(59-30-37-80-200)244-179(292)140(96-115-99-228-120-55-26-24-52-117(115)120)254-170(283)127(61-32-39-82-202)241-173(286)136(77-93-307-16)248-168(281)130(65-44-87-224-194(214)215)242-167(280)131(66-45-88-225-195(216)217)245-181(294)142(98-149(209)268)255-172(285)134(72-75-147(207)266)247-178(291)139(95-114-50-22-21-23-51-114)253-180(293)141(97-116-100-229-121-56-27-25-53-118(116)121)256-188(301)158(111(13)19-3)260-175(288)129(63-34-41-84-204)250-187(300)157(110(12)18-2)261-177(290)135(73-76-148(208)267)239-161(274)119(205)54-42-85-222-192(210)211/h21-27,50-53,55-56,99-100,106-113,119,122-145,154-159,228-229,306H,17-20,28-49,54,57-98,101-105,198-205H2,1-16H3,(H2,206,265)(H2,207,266)(H2,208,267)(H2,209,268)(H,230,269)(H,231,275)(H,232,276)(H,233,297)(H,234,277)(H,235,272)(H,236,271)(H,237,270)(H,238,273)(H,239,274)(H,240,279)(H,241,286)(H,242,280)(H,243,278)(H,244,292)(H,245,294)(H,246,295)(H,247,291)(H,248,281)(H,249,296)(H,250,300)(H,251,282)(H,252,284)(H,253,293)(H,254,283)(H,255,285)(H,256,301)(H,257,287)(H,258,298)(H,259,289)(H,260,288)(H,261,290)(H,262,299)(H,304,305)(H4,210,211,222)(H4,212,213,223)(H4,214,215,224)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)/t109-,110-,111-,112-,113-,119-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,154-,155-,156-,157-,158-,159-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length CAMK2alpha (unknown origin) using autocamtide-2 as substrate assessed as incorporation of 32P after 30 mins by ...


Eur J Med Chem 62: 425-34 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.053
BindingDB Entry DOI: 10.7270/Q2NV9KK6
More data for this
Ligand-Target Pair
CAMK2A


(Homo sapiens (Human))
BDBM50430015
PNG
(CHEMBL2335442)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6@@H](-[#6])-[#6]-[#6])-[#6](-[#6])-[#6])-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C157H289N65O34S/c1-12-86(9)119(141(248)195-81-116(227)197-90(43-25-67-186-150(169)170)124(231)196-88(11)121(228)199-91(38-14-19-61-158)125(232)206-100(48-30-72-191-155(179)180)136(243)215-117(84(5)6)142(249)216-118(85(7)8)143(250)218-120(148(255)256)87(10)13-2)217-137(244)101(55-58-112(164)223)198-115(226)80-194-123(230)106(79-83(3)4)213-133(240)95(42-18-23-65-162)209-139(246)108-51-33-75-219(108)146(253)110-53-35-77-221(110)144(251)104(49-31-73-192-156(181)182)211-131(238)94(41-17-22-64-161)207-138(245)107(82-257)214-135(242)103(57-60-114(166)225)210-140(247)109-52-34-76-220(109)147(254)111-54-36-78-222(111)145(252)105(50-32-74-193-157(183)184)212-132(239)99(47-29-71-190-154(177)178)204-129(236)97(45-27-69-188-152(173)174)205-134(241)102(56-59-113(165)224)208-130(237)98(46-28-70-189-153(175)176)203-128(235)96(44-26-68-187-151(171)172)202-127(234)93(40-16-21-63-160)201-126(233)92(39-15-20-62-159)200-122(229)89(163)37-24-66-185-149(167)168/h83-111,117-120,257H,12-82,158-163H2,1-11H3,(H2,164,223)(H2,165,224)(H2,166,225)(H,194,230)(H,195,248)(H,196,231)(H,197,227)(H,198,226)(H,199,228)(H,200,229)(H,201,233)(H,202,234)(H,203,235)(H,204,236)(H,205,241)(H,206,232)(H,207,245)(H,208,237)(H,209,246)(H,210,247)(H,211,238)(H,212,239)(H,213,240)(H,214,242)(H,215,243)(H,216,249)(H,217,244)(H,218,250)(H,255,256)(H4,167,168,185)(H4,169,170,186)(H4,171,172,187)(H4,173,174,188)(H4,175,176,189)(H4,177,178,190)(H4,179,180,191)(H4,181,182,192)(H4,183,184,193)/t86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,117-,118-,119-,120-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length CAMK2alpha (unknown origin) using autocamtide-2 as substrate assessed as incorporation of 32P after 30 mins by ...


Eur J Med Chem 62: 425-34 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.053
BindingDB Entry DOI: 10.7270/Q2NV9KK6
More data for this
Ligand-Target Pair
CAMK2A


(Homo sapiens (Human))
BDBM50430014
PNG
(CHEMBL2335479)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C136H240N44O39/c1-18-72(14)105(176-117(203)82(45-47-94(142)181)159-95(182)65-155-110(196)86(59-67(4)5)167-113(199)79(37-23-27-51-139)163-123(209)92-43-33-57-179(92)131(217)93-44-34-58-180(93)130(216)84(42-32-56-154-136(149)150)165-109(195)76(141)35-21-25-49-137)124(210)156-66-96(183)158-77(39-29-53-151-133(143)144)111(197)157-75(17)108(194)160-78(36-22-26-50-138)112(198)161-80(40-30-54-152-134(145)146)115(201)173-103(70(10)11)126(212)175-104(71(12)13)127(213)178-107(74(16)20-3)128(214)164-83(46-48-97(184)185)114(200)168-89(62-99(188)189)120(206)169-88(61-98(186)187)119(205)162-81(41-31-55-153-135(147)148)116(202)177-106(73(15)19-2)129(215)172-90(63-100(190)191)121(207)170-91(64-101(192)193)122(208)174-102(69(8)9)125(211)171-87(60-68(6)7)118(204)166-85(132(218)219)38-24-28-52-140/h67-93,102-107H,18-66,137-141H2,1-17H3,(H2,142,181)(H,155,196)(H,156,210)(H,157,197)(H,158,183)(H,159,182)(H,160,194)(H,161,198)(H,162,205)(H,163,209)(H,164,214)(H,165,195)(H,166,204)(H,167,199)(H,168,200)(H,169,206)(H,170,207)(H,171,211)(H,172,215)(H,173,201)(H,174,208)(H,175,212)(H,176,203)(H,177,202)(H,178,213)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,218,219)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,102-,103-,104-,105-,106-,107-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length CAMK2alpha (unknown origin) using autocamtide-2 as substrate assessed as incorporation of 32P after 30 mins by ...


Eur J Med Chem 62: 425-34 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.053
BindingDB Entry DOI: 10.7270/Q2NV9KK6
More data for this
Ligand-Target Pair
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/a 2.50E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Displacement of [3H]W-7 from bovine brain CaM


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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/a 8.00E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to CaM (unknown origin) by equilibrium dialysis method


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Calmodulin


(Bos taurus)
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Displacement of [3H]trifluoperazine from bovine brain CaM in presence of calcium


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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n/an/a 1.36E+4n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Displacement of [3H] ifenprodil from bovine CaM-agarose incubated for 30 mins by liquid scintillation spectrometric analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin


(Bos taurus)
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to CaM (unknown origin) by equilibrium dialysis method


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
CaM-kinase kinase beta


(Homo sapiens (Human))
BDBM50165124
PNG
(CHEMBL3798296)
Show SMILES COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
Show InChI InChI=1S/C28H37N3O/c1-29(2)17-18-30(22-25-11-6-4-7-12-25)19-20-31(23-26-13-8-5-9-14-26)24-27-15-10-16-28(21-27)32-3/h4-16,21H,17-20,22-24H2,1-3H3
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n/an/a 4.04E+4n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human CaMKK2 expressed in insect Sf21 cells in presence of 2 uM CaM/[gamma32P]ATP by liquid scintillation count...


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50017696
PNG
((2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiaz...)
Show SMILES CC(CN1c2ccccc2Sc2ccccc12)N(C)C
Show InChI InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
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n/an/a 6.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to CaM (unknown origin) by equilibrium dialysis method


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 1.40E+5n/an/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Competitive binding affinity to human recombinant CaM by Cy5 dye labeled W-7-based fluorescence polarization analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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n/an/an/a 7.20E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine testes CaM by fluorescence analysis in presence of calcium2+


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin


(Bos taurus)
BDBM50165124
PNG
(CHEMBL3798296)
Show SMILES COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
Show InChI InChI=1S/C28H37N3O/c1-29(2)17-18-30(22-25-11-6-4-7-12-25)19-20-31(23-26-13-8-5-9-14-26)24-27-15-10-16-28(21-27)32-3/h4-16,21H,17-20,22-24H2,1-3H3
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n/an/an/a 850n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to CaM (unknown origin) by isothermal titration calorimetric analysis in presence of calcium2+


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50017723
PNG
((3,3-Diphenyl-propyl)-(1-methyl-2-phenyl-ethyl)-am...)
Show SMILES CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3
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n/an/an/an/a 2.40E+3n/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine brain CaM assessed as half maximal increase in fluorescence by fluorescence analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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n/an/an/an/a 7.20E+3n/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine brain CaM assessed as half maximal increase in fluorescence by fluorescence analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin


(Bos taurus)
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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n/an/an/a 5.00E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine testes CaM by fluorescence analysis in presence of calcium2+


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin


(Bos taurus)
BDBM61401
PNG
(3,3-diphenyl-N-(1-phenylethyl)-1-propanamine;hydro...)
Show SMILES CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3
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n/an/an/an/a 2.10E+3n/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine brain CaM assessed as half maximal increase in fluorescence by fluorescence analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50017723
PNG
((3,3-Diphenyl-propyl)-(1-methyl-2-phenyl-ethyl)-am...)
Show SMILES CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3
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n/an/an/a 500n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine testes CaM by fluorescence analysis in presence of calcium2+


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50165124
PNG
(CHEMBL3798296)
Show SMILES COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
Show InChI InChI=1S/C28H37N3O/c1-29(2)17-18-30(22-25-11-6-4-7-12-25)19-20-31(23-26-13-8-5-9-14-26)24-27-15-10-16-28(21-27)32-3/h4-16,21H,17-20,22-24H2,1-3H3
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n/an/an/a 470n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50066066
PNG
((S)-1-[4-(Benzothiazol-2-yl-methyl-amino)-piperidi...)
Show SMILES CN(C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1
Show InChI InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
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n/an/an/a 2.90E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/an/a 6.10E+4n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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n/an/an/a 1.20E+4n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin


(Bos taurus)
BDBM50017696
PNG
((2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiaz...)
Show SMILES CC(CN1c2ccccc2Sc2ccccc12)N(C)C
Show InChI InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
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n/an/an/a 5.00E+4n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
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 3.10E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Calmodulin


(Bos taurus)
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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n/an/an/a 3.50E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM61401
PNG
(3,3-diphenyl-N-(1-phenylethyl)-1-propanamine;hydro...)
Show SMILES CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3
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n/an/an/a 2.90E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM50017723
PNG
((3,3-Diphenyl-propyl)-(1-methyl-2-phenyl-ethyl)-am...)
Show SMILES CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3
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n/an/an/a 1.80E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
Calmodulin


(Bos taurus)
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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n/an/an/a 3.40E+3n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to bovine brain CaM by FTPFACE analysis


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin


(Bos taurus)
BDBM61401
PNG
(3,3-diphenyl-N-(1-phenylethyl)-1-propanamine;hydro...)
Show SMILES CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3
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n/an/an/a 500n/an/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Binding affinity to dansylated bovine testes CaM by fluorescence analysis in presence of calcium2+


Eur J Med Chem 116: 36-45 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2424Z
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Ligand-Target Pair