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Compile Data Set for Download or QSAR

Found 445 hits with Last Name = 'ott' and Initial = 'rj'   
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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447108
PNG
(CHEMBL3112881)
Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+
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77n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013677
PNG
(CHEMBL3264512)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C56H78Cl2N6O4/c1-36(13-12-25-59-24-10-11-28-62-49-22-30-64-51-34-41(58)15-17-44(49)51)45-18-19-46-54-47(35-53(56(45,46)5)68-38(3)66)55(4)23-20-42(31-39(55)32-52(54)67-37(2)65)60-26-8-6-7-9-27-61-48-21-29-63-50-33-40(57)14-16-43(48)50/h14-17,21-22,29-30,33-34,36,39,42,45-47,52-54,59-60H,6-13,18-20,23-28,31-32,35H2,1-5H3,(H,61,63)(H,62,64)/t36-,39+,42+,45-,46+,47+,52-,53+,54+,55+,56-/m1/s1
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103n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013673
PNG
(CHEMBL3264509)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C52H70Cl2N6O4/c1-32(9-6-20-55-21-7-23-57-44-17-25-59-46-29-36(53)10-12-39(44)46)41-14-15-42-50-43(31-49(52(41,42)5)64-34(3)62)51(4)19-16-38(27-35(51)28-48(50)63-33(2)61)56-22-8-24-58-45-18-26-60-47-30-37(54)11-13-40(45)47/h10-13,17-18,25-26,29-30,32,35,38,41-43,48-50,55-56H,6-9,14-16,19-24,27-28,31H2,1-5H3,(H,57,59)(H,58,60)/t32-,35+,38?,41-,42+,43+,48-,49+,50+,51+,52-/m1/s1
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171n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013676
PNG
(CHEMBL3264511)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44-,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1
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285n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013678
PNG
(CHEMBL3264513)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C56H78Cl2N6O4/c1-36(13-12-25-59-24-10-11-28-62-49-22-30-64-51-34-41(58)15-17-44(49)51)45-18-19-46-54-47(35-53(56(45,46)5)68-38(3)66)55(4)23-20-42(31-39(55)32-52(54)67-37(2)65)60-26-8-6-7-9-27-61-48-21-29-63-50-33-40(57)14-16-43(48)50/h14-17,21-22,29-30,33-34,36,39,42,45-47,52-54,59-60H,6-13,18-20,23-28,31-32,35H2,1-5H3,(H,61,63)(H,62,64)/t36-,39+,42-,45-,46+,47+,52-,53+,54+,55+,56-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013674
PNG
(CHEMBL3264510)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C54H74Cl2N6O4/c1-34(11-10-23-57-22-6-7-25-59-46-19-27-61-48-31-38(55)12-14-41(46)48)43-16-17-44-52-45(33-51(54(43,44)5)66-36(3)64)53(4)21-18-40(29-37(53)30-50(52)65-35(2)63)58-24-8-9-26-60-47-20-28-62-49-32-39(56)13-15-42(47)49/h12-15,19-20,27-28,31-32,34,37,40,43-45,50-52,57-58H,6-11,16-18,21-26,29-30,33H2,1-5H3,(H,59,61)(H,60,62)/t34-,37+,40+,43-,44+,45+,50-,51+,52+,53+,54-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384950
PNG
(CHEMBL2037386)
Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)
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302n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013672
PNG
(CHEMBL3264508)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C50H66Cl2N6O4/c1-30(7-6-18-53-21-22-57-42-15-19-55-44-27-34(51)8-10-37(42)44)39-12-13-40-48-41(29-47(50(39,40)5)62-32(3)60)49(4)17-14-36(25-33(49)26-46(48)61-31(2)59)54-23-24-58-43-16-20-56-45-28-35(52)9-11-38(43)45/h8-11,15-16,19-20,27-28,30,33,36,39-41,46-48,53-54H,6-7,12-14,17-18,21-26,29H2,1-5H3,(H,55,57)(H,56,58)/t30-,33+,36?,39-,40+,41+,46-,47+,48+,49+,50-/m1/s1
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341n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013675
PNG
(CHEMBL3259867)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44+,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1
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389n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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460n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013658
PNG
(CHEMBL3264499)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C39H57ClN4O4/c1-23(7-6-15-42-17-18-44-33-13-16-43-34-21-27(40)8-9-29(33)34)30-10-11-31-37-32(22-36(39(30,31)5)48-25(3)46)38(4)14-12-28(41)19-26(38)20-35(37)47-24(2)45/h8-9,13,16,21,23,26,28,30-32,35-37,42H,6-7,10-12,14-15,17-20,22,41H2,1-5H3,(H,43,44)/t23-,26+,28-,30-,31+,32+,35-,36+,37+,38+,39-/m1/s1
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3.22E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013659
PNG
(CHEMBL3264500)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-6-16-43-17-7-18-44-34-14-19-45-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,19,22,24,27,29,31-33,36-38,43H,6-8,11-13,15-18,20-21,23,42H2,1-5H3,(H,44,45)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1
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3.45E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013668
PNG
(CHEMBL3264171)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-7-17-44-18-8-19-45-36-15-20-46-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,20,23,25,29,31,33-35,38-40,44H,7-9,12-14,16-19,21-22,24H2,1-6H3,(H,45,46)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1
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5.67E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013667
PNG
(CHEMBL450398)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C41H58ClN3O6/c1-24(8-7-16-43-18-19-45-35-14-17-44-36-22-29(42)9-10-31(35)36)32-11-12-33-39-34(23-38(41(32,33)6)51-27(4)48)40(5)15-13-30(49-25(2)46)20-28(40)21-37(39)50-26(3)47/h9-10,14,17,22,24,28,30,32-34,37-39,43H,7-8,11-13,15-16,18-21,23H2,1-6H3,(H,44,45)/t24-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1
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6.99E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013645
PNG
(CHEMBL3264183)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C43H62ClN3O6/c1-26(10-8-20-47(7)21-9-18-45-37-16-19-46-38-24-31(44)11-12-33(37)38)34-13-14-35-41-36(25-40(43(34,35)6)53-29(4)50)42(5)17-15-32(51-27(2)48)22-30(42)23-39(41)52-28(3)49/h11-12,16,19,24,26,30,32,34-36,39-41H,8-10,13-15,17-18,20-23,25H2,1-7H3,(H,45,46)/t26-,30+,32-,34-,35+,36+,39-,40+,41+,42+,43-/m1/s1
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7.69E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50343187
PNG
(CHEMBL1773155 | N,N'-Bis(3-aminopropyl)-3,9-dimeth...)
Show SMILES Cc1cc(NCCCN)c2ccc3c(ccc4c(NCCCN)cc(C)nc34)c2n1
Show InChI InChI=1S/C24H30N6/c1-15-13-21(27-11-3-9-25)19-7-6-18-17(23(19)29-15)5-8-20-22(28-12-4-10-26)14-16(2)30-24(18)20/h5-8,13-14H,3-4,9-12,25-26H2,1-2H3,(H,27,29)(H,28,30)
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8.10E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM


J Med Chem 54: 1157-69 (2011)


Article DOI: 10.1021/jm100938u
BindingDB Entry DOI: 10.7270/Q26T0MZR
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50343188
PNG
(CHEMBL1773156 | N,N'-Bis(2-aminoethyl)-3,9-dimethy...)
Show SMILES Cc1cc(NCCN)c2ccc3c(ccc4c(NCCN)cc(C)nc34)c2n1
Show InChI InChI=1S/C22H26N6/c1-13-11-19(25-9-7-23)17-5-4-16-15(21(17)27-13)3-6-18-20(26-10-8-24)12-14(2)28-22(16)18/h3-6,11-12H,7-10,23-24H2,1-2H3,(H,25,27)(H,26,28)
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8.70E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM


J Med Chem 54: 1157-69 (2011)


Article DOI: 10.1021/jm100938u
BindingDB Entry DOI: 10.7270/Q26T0MZR
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367328
PNG
(CHEMBL1791415)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H26N7O13P3S/c16-6(15(25)26)1-2-39-7(3-36(27,28)35-38(32,33)21-37(29,30)31)11-9(23)10(24)14(34-11)22-5-20-8-12(17)18-4-19-13(8)22/h4-7,9-11,14,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)(H4,21,29,30,31,32,33)/t6?,7?,9-,10+,11+,14+/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367328
PNG
(CHEMBL1791415)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H26N7O13P3S/c16-6(15(25)26)1-2-39-7(3-36(27,28)35-38(32,33)21-37(29,30)31)11-9(23)10(24)14(34-11)22-5-20-8-12(17)18-4-19-13(8)22/h4-7,9-11,14,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)(H4,21,29,30,31,32,33)/t6?,7?,9-,10+,11+,14+/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable...


J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367328
PNG
(CHEMBL1791415)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H26N7O13P3S/c16-6(15(25)26)1-2-39-7(3-36(27,28)35-38(32,33)21-37(29,30)31)11-9(23)10(24)14(34-11)22-5-20-8-12(17)18-4-19-13(8)22/h4-7,9-11,14,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)(H4,21,29,30,31,32,33)/t6?,7?,9-,10+,11+,14+/m0/s1
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2.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367329
PNG
(CHEMBL1791416)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013644
PNG
(CHEMBL3264182)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-8-19-46(7)20-18-45-36-15-17-44-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,17,23,25,29,31,33-35,38-40H,8-9,12-14,16,18-22,24H2,1-7H3,(H,44,45)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1
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3.45E+4n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50452293
PNG
(CHEMBL2092766)
Show SMILES CCC[C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367328
PNG
(CHEMBL1791415)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H26N7O13P3S/c16-6(15(25)26)1-2-39-7(3-36(27,28)35-38(32,33)21-37(29,30)31)11-9(23)10(24)14(34-11)22-5-20-8-12(17)18-4-19-13(8)22/h4-7,9-11,14,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)(H4,21,29,30,31,32,33)/t6?,7?,9-,10+,11+,14+/m0/s1
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3.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable...


J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367329
PNG
(CHEMBL1791416)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable...


J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50452293
PNG
(CHEMBL2092766)
Show SMILES CCC[C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1
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4.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367329
PNG
(CHEMBL1791416)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1
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6.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367331
PNG
(CHEMBL1791417)
Show SMILES NC(CCS(=O)C(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O15P3S/c16-6(15(24)25)1-2-40(33)7(3-37(26,27)35-39(31,32)36-38(28,29)30)11-9(22)10(23)14(34-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+,40?/m0/s1
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8.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50452293
PNG
(CHEMBL2092766)
Show SMILES CCC[C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367331
PNG
(CHEMBL1791417)
Show SMILES NC(CCS(=O)C(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O15P3S/c16-6(15(24)25)1-2-40(33)7(3-37(26,27)35-39(31,32)36-38(28,29)30)11-9(22)10(23)14(34-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+,40?/m0/s1
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1.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable...


J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367329
PNG
(CHEMBL1791416)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1
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1.48E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367329
PNG
(CHEMBL1791416)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50367329
PNG
(CHEMBL1791416)
Show SMILES NC(CCSC(CP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
Show InChI InChI=1S/C15H25N6O14P3S/c16-6(15(24)25)1-2-39-7(3-36(26,27)34-38(31,32)35-37(28,29)30)11-9(22)10(23)14(33-11)21-5-20-8-12(17)18-4-19-13(8)21/h4-7,9-11,14,22-23H,1-3,16H2,(H,24,25)(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t6?,7?,9-,10+,11+,14+/m0/s1
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2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50452293
PNG
(CHEMBL2092766)
Show SMILES CCC[C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1
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2.70E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable...


J Med Chem 29: 1030-8 (1986)


BindingDB Entry DOI: 10.7270/Q2CF9QN4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144493
PNG
(US8969568, 45)
Show SMILES C[C@@H](Oc1nc(cc2ncccc12)-c1ccc(nc1)N1CCOCC1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C23H25N5O3/c1-15(17-11-22(29)26-14-17)31-23-18-3-2-6-24-20(18)12-19(27-23)16-4-5-21(25-13-16)28-7-9-30-10-8-28/h2-6,12-13,15,17H,7-11,14H2,1H3,(H,26,29)/t15-,17-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144560
PNG
(US8969568, 113)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC(C)C)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C25H29N3O4/c1-5-21(17-12-24(29)27-14-17)32-25-18-7-6-10-26-20(18)13-19(28-25)16-8-9-22(31-15(2)3)23(11-16)30-4/h6-11,13,15,17,21H,5,12,14H2,1-4H3,(H,27,29)/t17-,21-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144559
PNG
(US8969568, 112)
Show SMILES COc1cc(ccc1OC(C)C)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C24H27N3O4/c1-14(2)30-21-8-7-16(10-22(21)29-4)19-12-20-18(6-5-9-25-20)24(27-19)31-15(3)17-11-23(28)26-13-17/h5-10,12,14-15,17H,11,13H2,1-4H3,(H,26,28)/t15-,17-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144555
PNG
(US8969568, 108)
Show SMILES COc1cc(cc(C)c1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C23H25N3O4/c1-13-8-15(9-20(28-3)22(13)29-4)18-11-19-17(6-5-7-24-19)23(26-18)30-14(2)16-10-21(27)25-12-16/h5-9,11,14,16H,10,12H2,1-4H3,(H,25,27)/t14-,16-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144510
PNG
(US8969568, 63)
Show SMILES COc1cc(ccc1OC1CCOCC1)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C26H29N3O5/c1-16(18-13-25(30)28-15-18)33-26-20-4-3-9-27-22(20)14-21(29-26)17-5-6-23(24(12-17)31-2)34-19-7-10-32-11-8-19/h3-6,9,12,14,16,18-19H,7-8,10-11,13,15H2,1-2H3,(H,28,30)/t16-,18-/s2
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n/an/a<0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144532
PNG
(US8969568, 85)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H23N3O4/c1-13(15-10-21(26)24-12-15)29-22-16-5-4-8-23-18(16)11-17(25-22)14-6-7-19(27-2)20(9-14)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,24,26)/t13-,15-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144516
PNG
(US8969568, 69)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(OC([C@H]2CNC(=O)C2)C(F)(F)F)n1 |r|
Show InChI InChI=1/C22H20F3N3O4/c1-30-17-6-5-12(8-18(17)31-2)15-10-16-14(4-3-7-26-16)21(28-15)32-20(22(23,24)25)13-9-19(29)27-11-13/h3-8,10,13,20H,9,11H2,1-2H3,(H,27,29)/t13-,20?/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144512
PNG
(US8969568, 65)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC2CCOCC2)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C27H31N3O5/c1-3-23(18-14-26(31)29-16-18)35-27-20-5-4-10-28-22(20)15-21(30-27)17-6-7-24(25(13-17)32-2)34-19-8-11-33-12-9-19/h4-7,10,13,15,18-19,23H,3,8-9,11-12,14,16H2,1-2H3,(H,29,31)/t18-,23-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144541
PNG
(US8969568, 94)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C23H25N3O4/c1-4-19(15-11-22(27)25-13-15)30-23-16-6-5-9-24-18(16)12-17(26-23)14-7-8-20(28-2)21(10-14)29-3/h5-10,12,15,19H,4,11,13H2,1-3H3,(H,25,27)/t15-,19-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144573
PNG
(US8969568, 126)
Show SMILES C[C@@H](Oc1nc(cc2ncccc12)-c1ccccc1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C20H19N3O2/c1-13(15-10-19(24)22-12-15)25-20-16-8-5-9-21-18(16)11-17(23-20)14-6-3-2-4-7-14/h2-9,11,13,15H,10,12H2,1H3,(H,22,24)/t13-,15-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144483
PNG
(US8969568, 35)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144529
PNG
(US8969568, 82)
Show SMILES COCC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C24H27N3O5/c1-29-10-8-20(16-12-23(28)26-14-16)32-24-17-5-4-9-25-19(17)13-18(27-24)15-6-7-21(30-2)22(11-15)31-3/h4-7,9,11,13,16,20H,8,10,12,14H2,1-3H3,(H,26,28)/t16-,20-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144518
PNG
(US8969568, 71)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(O[C@@H]([C@H]2CNC(=O)C2)C(F)(F)F)n1 |r|
Show InChI InChI=1/C22H20F3N3O4/c1-30-17-6-5-12(8-18(17)31-2)15-10-16-14(4-3-7-26-16)21(28-15)32-20(22(23,24)25)13-9-19(29)27-11-13/h3-8,10,13,20H,9,11H2,1-2H3,(H,27,29)/t13-,20+/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144539
PNG
(US8969568, 92)
Show SMILES CCC(Oc1nc(cc2ncccc12)-c1ccc(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C23H25N3O4/c1-4-19(15-11-22(27)25-13-15)30-23-16-6-5-9-24-18(16)12-17(26-23)14-7-8-20(28-2)21(10-14)29-3/h5-10,12,15,19H,4,11,13H2,1-3H3,(H,25,27)/t15-,19?/s2
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144530
PNG
(US8969568, 83)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(O[C@@H](C)C2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H23N3O4/c1-13(15-10-21(26)24-12-15)29-22-16-5-4-8-23-18(16)11-17(25-22)14-6-7-19(27-2)20(9-14)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,24,26)/t13-,15?/s2
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144519
PNG
(US8969568, 72)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(OC[C@H]2CNC(=O)O2)n1 |r|
Show InChI InChI=1/C20H19N3O5/c1-25-17-6-5-12(8-18(17)26-2)15-9-16-14(4-3-7-21-16)19(23-15)27-11-13-10-22-20(24)28-13/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/s2
PDB
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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
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