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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50045108   
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
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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6n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


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


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a 11n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha MAP kinase (unknown origin) by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50130950
PNG
(5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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n/an/an/a 120n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


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


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM50370453
PNG
(LACTOSE | Lactose, anhydrous)
Show SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
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n/an/an/a 2.30E+5n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to galectin-3 (unknown origin)


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Galectin-3


(Homo sapiens (Human))
BDBM50045334
PNG
(CHEMBL3337492)
Show SMILES CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O
Show InChI InChI=1S/C21H30N2O11/c1-9(26)22-14-16(28)18(12(8-25)32-20(14)31)34-21-17(29)13(15(27)11(7-24)33-21)23-19(30)10-5-3-2-4-6-10/h2-6,11-18,20-21,24-25,27-29,31H,7-8H2,1H3,(H,22,26)(H,23,30)/t11-,12-,13+,14-,15+,16-,17-,18-,20?,21+/m1/s1
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n/an/an/a 1.82E+4n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to galectin-3 (unknown origin)


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50378739
PNG
(SINEFUNGIN)
Show SMILES N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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n/an/an/a 1.00E+4n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


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


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
6-phosphogluconolactonase


(Trypanosoma brucei)
BDBM50045357
PNG
(CHEBI:48928 | CHEMBL1230513)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Show InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
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n/an/an/a 1.00E+4n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to Trypanosoma brucei 6-phospho-gluconalactonase by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
FK506-binding protein 1B


(Homo sapiens)
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/an/a 0.400n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
Streptavidin


(Streptomyces avidinii)
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a 11n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to Streptomyces avidinii streptavidin by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
Streptavidin


(Streptomyces avidinii)
BDBM12
PNG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
Show SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
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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 Streptomyces avidinii streptavidin by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m0/s1
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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


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
FK506-binding protein 1B


(Homo sapiens)
BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Galectin-3


(Homo sapiens (Human))
BDBM50045335
PNG
(CHEMBL3337493)
Show SMILES COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)c(F)c1F
Show InChI InChI=1S/C22H28F4N2O12/c1-5(31)27-14-16(33)18(7(4-30)38-21(14)36)40-22-17(34)13(15(32)6(3-29)39-22)28-20(35)8-9(23)11(25)19(37-2)12(26)10(8)24/h6-7,13-18,21-22,29-30,32-34,36H,3-4H2,1-2H3,(H,27,31)(H,28,35)/t6-,7-,13+,14-,15+,16-,17-,18-,21?,22+/m1/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to galectin-3 (unknown origin)


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair