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Compile Data Set for Download or QSAR

Found 377 hits with Last Name = 'gussio' and Initial = 'r'   
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 (strain Hall / ATCC 3502 / N...)
BDBM50242333
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30-,31-/m0/s1
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300n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260295
PNG
(2-((S)-2-(2-((S)-2-((S)-2-((S)-6-amino-2-((2S,3R)-...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O |r|
Show InChI InChI=1S/C46H77N13O13S2/c1-25(2)20-32(39(66)51-22-35(62)54-33(24-60)40(67)52-23-36(63)64)58-43(70)31(16-19-74-5)55-42(69)29(14-9-10-17-47)57-45(72)37(27(4)61)59-38(65)26(3)53-41(68)30(15-11-18-50-46(48)49)56-44(71)34(73)21-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34,37,60-61,73H,9-11,14-24,47H2,1-5H3,(H,51,66)(H,52,67)(H,53,68)(H,54,62)(H,55,69)(H,56,71)(H,57,72)(H,58,70)(H,59,65)(H,63,64)(H4,48,49,50)/t26-,27+,29-,30-,31-,32-,33-,34-,37-/m0/s1
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300n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
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
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260294
PNG
((S)-2-((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guan...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C33H55N9O8S2/c1-19(38-28(45)23(13-9-16-37-33(35)36)39-30(47)25(51)18-21-10-5-4-6-11-21)27(44)42-26(20(2)43)31(48)40-22(12-7-8-15-34)29(46)41-24(32(49)50)14-17-52-3/h4-6,10-11,19-20,22-26,43,51H,7-9,12-18,34H2,1-3H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,44)(H,49,50)(H4,35,36,37)/t19-,20+,22-,23-,24-,25-,26-/m0/s1
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400n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384951
PNG
(CHEMBL2037387)
Show SMILES Clc1ccc2c(NCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C44H44Cl2N6S/c45-35-13-15-37-39(19-25-51-41(37)27-35)49-23-3-1-21-47-29-31-5-9-33(10-6-31)43-17-18-44(53-43)34-11-7-32(8-12-34)30-48-22-2-4-24-50-40-20-26-52-42-28-36(46)14-16-38(40)42/h5-20,25-28,47-48H,1-4,21-24,29-30H2,(H,49,51)(H,50,52)
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535n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384440
PNG
(CHEMBL2035505 | CHEMBL2037389)
Show SMILES Clc1ccc2c(NCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:36,66|
Show InChI InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)
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572n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384440
PNG
(CHEMBL2035505 | CHEMBL2037389)
Show SMILES Clc1ccc2c(NCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:36,66|
Show InChI InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)
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572n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


ACS Med Chem Lett 1: 301-305 (2010)


Article DOI: 10.1021/ml100056v
BindingDB Entry DOI: 10.7270/Q2G73FRR
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50302032
PNG
(2-(4-(4-carbamimidoylphenoxy)phenyl)-N'-(3-(7-chlo...)
Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1
Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)24-3-2-23-18-30(42-31(23)19-24)21-4-9-26(10-5-21)43-27-11-6-22(7-12-27)33(36)37/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)
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600n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay


Bioorg Med Chem Lett 19: 5811-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.111
BindingDB Entry DOI: 10.7270/Q2988720
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50302031
PNG
(2-(4-(4-(N'-(3-(7-chloroquinolin-4-ylamino)propyl)...)
Show SMILES NC(=N)c1ccc2cc([nH]c2c1)-c1ccc(Oc2ccc(cc2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1
Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)22-6-11-27(12-7-22)43-26-9-4-21(5-10-26)30-18-23-2-3-24(33(36)37)19-31(23)42-30/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)
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600n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay


Bioorg Med Chem Lett 19: 5811-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.111
BindingDB Entry DOI: 10.7270/Q2988720
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242339
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C37H62N10O9S/c1-20(2)18-27(36(55)56)46-30(49)21(3)42-32(51)25(14-9-10-16-38)45-35(54)29(23(5)48)47-31(50)22(4)43-33(52)26(15-11-17-41-37(39)40)44-34(53)28(57)19-24-12-7-6-8-13-24/h6-8,12-13,20-23,25-29,48,57H,9-11,14-19,38H2,1-5H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,49)(H,47,50)(H,55,56)(H4,39,40,41)/t21-,22-,23+,25-,26-,27-,28-,29-/m0/s1
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700n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242337
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((S)-2-{(S)-2-[(S)-5-g...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H64N10O8S2/c1-22(2)20-29(37(55)56)48-35(53)28(16-19-58-5)46-34(52)26(14-9-10-17-39)45-32(50)24(4)43-31(49)23(3)44-33(51)27(15-11-18-42-38(40)41)47-36(54)30(57)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-30,57H,9-11,14-21,39H2,1-5H3,(H,43,49)(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,55,56)(H4,40,41,42)/t23-,24-,26-,27-,28-,29-,30-/m0/s1
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700n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384949
PNG
(CHEMBL2037288)
Show SMILES Clc1ccc2c(NCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C40H36Cl2N6S/c41-31-9-11-33-35(15-17-45-37(33)23-31)47-21-19-43-25-27-1-5-29(6-2-27)39-13-14-40(49-39)30-7-3-28(4-8-30)26-44-20-22-48-36-16-18-46-38-24-32(42)10-12-34(36)38/h1-18,23-24,43-44H,19-22,25-26H2,(H,45,47)(H,46,48)
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882n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384952
PNG
(CHEMBL2037388)
Show SMILES Clc1ccc2c(NCCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C46H48Cl2N6S/c47-37-15-17-39-41(21-27-53-43(39)29-37)51-25-5-1-3-23-49-31-33-7-11-35(12-8-33)45-19-20-46(55-45)36-13-9-34(10-14-36)32-50-24-4-2-6-26-52-42-22-28-54-44-30-38(48)16-18-40(42)44/h7-22,27-30,49-50H,1-6,23-26,31-32H2,(H,51,53)(H,52,54)
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889n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384439
PNG
(CHEMBL2035506)
Show SMILES Clc1ccc2c(NCCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:37,68|
Show InChI InChI=1S/C54H52Cl2N12O4/c55-39-9-11-43-45(13-19-59-47(43)31-39)57-15-1-3-17-65-51(69)37-25-35(49-61-21-22-62-49)27-41(29-37)67-53(71)33-5-7-34(8-6-33)54(72)68-42-28-36(50-63-23-24-64-50)26-38(30-42)52(70)66-18-4-2-16-58-46-14-20-60-48-32-40(56)10-12-44(46)48/h5-14,19-20,25-32H,1-4,15-18,21-24H2,(H,57,59)(H,58,60)(H,61,62)(H,63,64)(H,65,69)(H,66,70)(H,67,71)(H,68,72)
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900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


ACS Med Chem Lett 1: 301-305 (2010)


Article DOI: 10.1021/ml100056v
BindingDB Entry DOI: 10.7270/Q2G73FRR
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260296
PNG
(CHEMBL501525 | CRATKML)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242336
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#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](-[#16])-[#6]-c1ccccc1)-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C41H70N10O9S2/c1-23(2)21-30(40(59)60)49-35(54)29(17-20-62-6)46-34(53)27(15-10-11-18-42)48-39(58)33(25(5)52)51-38(57)32(24(3)4)50-36(55)28(16-12-19-45-41(43)44)47-37(56)31(61)22-26-13-8-7-9-14-26/h7-9,13-14,23-25,27-33,52,61H,10-12,15-22,42H2,1-6H3,(H,46,53)(H,47,56)(H,48,58)(H,49,54)(H,50,55)(H,51,57)(H,59,60)(H4,43,44,45)/t25-,27+,28+,29+,30+,31+,32+,33+/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384441
PNG
(CHEMBL2035503)
Show SMILES Clc1ccc2c(NCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:35,64|
Show InChI InChI=1S/C50H44Cl2N12O4/c51-35-5-7-39-41(9-11-53-43(39)27-35)55-13-19-61-47(65)33-21-31(45-57-15-16-58-45)23-37(25-33)63-49(67)29-1-2-30(4-3-29)50(68)64-38-24-32(46-59-17-18-60-46)22-34(26-38)48(66)62-20-14-56-42-10-12-54-44-28-36(52)6-8-40(42)44/h1-12,21-28H,13-20H2,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,65)(H,62,66)(H,63,67)(H,64,68)
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2.12E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


ACS Med Chem Lett 1: 301-305 (2010)


Article DOI: 10.1021/ml100056v
BindingDB Entry DOI: 10.7270/Q2G73FRR
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50240902
PNG
((2E)-2-{4-[6-((E)-{[(E)-amino(imino)methyl]hydrazo...)
Show SMILES NC(=N)NN=Cc1ccc(cc1)-c1cc2ccc(C=NNC(N)=N)cc2s1 |w:18.18,4.3|
Show InChI InChI=1S/C18H18N8S/c19-17(20)25-23-9-11-1-4-13(5-2-11)16-8-14-6-3-12(7-15(14)27-16)10-24-26-18(21)22/h1-10H,(H4,19,20,25)(H4,21,22,26)
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3.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242338
PNG
((S)-2-{(S)-2-[(S)-2-((2S,3R)-2-{(S)-2-[(S)-5-Guani...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C36H59N9O9S2/c1-19(2)17-26(35(53)54)44-32(50)25(14-16-56-6)42-29(47)20(3)41-34(52)28(22(5)46)45-30(48)21(4)40-31(49)24(13-10-15-39-36(37)38)43-33(51)27(55)18-23-11-8-7-9-12-23/h7-9,11-12,19-22,24-28,46,55H,10,13-18H2,1-6H3,(H,40,49)(H,41,52)(H,42,47)(H,43,51)(H,44,50)(H,45,48)(H,53,54)(H4,37,38,39)/t20-,21-,22+,24-,25-,26-,27-,28-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260293
PNG
((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guanidino-2...)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H46N8O7S/c1-16(23(38)36-22(17(2)37)26(41)35-20(27(42)43)11-6-7-13-29)33-24(39)19(12-8-14-32-28(30)31)34-25(40)21(44)15-18-9-4-3-5-10-18/h3-5,9-10,16-17,19-22,37,44H,6-8,11-15,29H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)(H,36,38)(H,42,43)(H4,30,31,32)/t16-,17+,19-,20-,21-,22-/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50240901
PNG
(2-((1E,3E,5E)-6-{5-[(E)-amino(imino)methyl]-1-benz...)
Show SMILES NC(=N)c1ccc2oc(\C=C\C=C\C=C\c3cc4cc(ccc4o3)C(N)=N)cc2c1
Show InChI InChI=1S/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/b2-1+,5-3+,6-4+
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6.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242334
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30+,31-/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
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)
BDBM50384438
PNG
(CHEMBL2035504)
Show SMILES CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1 |t:30,47|
Show InChI InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,17-22H,3-6,11-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)
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8.52E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


ACS Med Chem Lett 1: 301-305 (2010)


Article DOI: 10.1021/ml100056v
BindingDB Entry DOI: 10.7270/Q2G73FRR
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384438
PNG
(CHEMBL2035504)
Show SMILES CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1 |t:30,47|
Show InChI InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,17-22H,3-6,11-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)
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8.52E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
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
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260300
PNG
(6-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-(2-(4,5-dihy...)
Show SMILES C1CN=C(N1)c1cc2ccc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)cc2[nH]1 |c:2,t:25|
Show InChI InChI=1S/C24H22N6/c1-3-17-13-22(24-27-9-10-28-24)30-20(17)11-15(1)2-6-19-12-16-4-5-18(14-21(16)29-19)23-25-7-8-26-23/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-2+
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1.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50100895
PNG
(2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...)
Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1
Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
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1.00E+4n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay


Bioorg Med Chem Lett 19: 5811-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.111
BindingDB Entry DOI: 10.7270/Q2988720
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384948
PNG
(CHEMBL2037287)
Show SMILES NC(=N)c1ccc(cc1)-c1ccc(s1)-c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C18H16N4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)
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1.09E+4n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260292
PNG
((2S,3R)-2-{(S)-2-[(S)-5-Guanidino-2-((S)-2-mercapt...)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C22H34N6O6S/c1-12(18(30)28-17(13(2)29)21(33)34)26-19(31)15(9-6-10-25-22(23)24)27-20(32)16(35)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-17,29,35H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25)/t12-,13+,15-,16-,17-/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242311
PNG
((S)-5-Guanidino-2-((S)-2-mercapto-3-phenyl-propion...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C15H22N4O3S/c16-15(17)18-8-4-7-11(14(21)22)19-13(20)12(23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,23H,4,7-9H2,(H,19,20)(H,21,22)(H4,16,17,18)/t11-,12-/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260291
PNG
((S)-2-[(S)-5-Guanidino-2-((S)-2-mercapto-3-phenyl-...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C18H27N5O4S/c1-11(17(26)27)22-15(24)13(8-5-9-21-18(19)20)23-16(25)14(28)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,28H,5,8-10H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)/t11-,13-,14-/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242335
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C39H66N8O9S2/c1-23(2)21-30(39(55)56)46-36(52)29(17-20-58-5)43-35(51)28(16-10-12-19-41)45-38(54)32(25(4)48)47-33(49)24(3)42-34(50)27(15-9-11-18-40)44-37(53)31(57)22-26-13-7-6-8-14-26/h6-8,13-14,23-25,27-32,48,57H,9-12,15-22,40-41H2,1-5H3,(H,42,50)(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,47,49)(H,55,56)/t24-,25+,27-,28-,29-,30-,31-,32-/m0/s1
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>3.00E+5n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


J Biol Chem 282: 5004-14 (2007)


Article DOI: 10.1074/jbc.M608166200
BindingDB Entry DOI: 10.7270/Q20C4VJF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM84533
PNG
(Alsterpaullone derivative, 7)
Show SMILES O=C1Cc2c([nH]c3ccc(cc23)N(=O)=O)-c2cc(CCC#N)ccc2N1
Show InChI InChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
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n/an/a 0.230n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM84533
PNG
(Alsterpaullone derivative, 7)
Show SMILES O=C1Cc2c([nH]c3ccc(cc23)N(=O)=O)-c2cc(CCC#N)ccc2N1
Show InChI InChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
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n/an/a 0.800n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM84530
PNG
(Alsterpaullone derivative, 4)
Show SMILES NCCCc1ccc2NC(=O)Cc3c([nH]c4ccc(cc34)N(=O)=O)-c2c1
Show InChI InChI=1S/C19H18N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,7,10,20H2,(H,21,24)
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n/an/a 2.5n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 4n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM84528
PNG
(Alsterpaullone derivative, 2)
Show SMILES O=C1Cc2c([nH]c3ccc(cc23)N(=O)=O)-c2ccccc2N1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 4n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM84529
PNG
(Alsterpaullone derivative, 3)
Show SMILES NCCCCc1ccc2NC(=O)Cc3c([nH]c4ccc(cc34)N(=O)=O)-c2c1
Show InChI InChI=1S/C20H20N4O3/c21-8-2-1-3-12-4-6-18-16(9-12)20-15(11-19(25)22-18)14-10-13(24(26)27)5-7-17(14)23-20/h4-7,9-10,23H,1-3,8,11,21H2,(H,22,25)
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n/an/a 6n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM84531
PNG
(Alsterpaullone derivative, 5)
Show SMILES OC(=O)CCc1ccc2NC(=O)Cc3c([nH]c4ccc(cc34)N(=O)=O)-c2c1
Show InChI InChI=1S/C19H15N3O5/c23-17-9-13-12-8-11(22(26)27)3-5-15(12)21-19(13)14-7-10(2-6-18(24)25)1-4-16(14)20-17/h1,3-5,7-8,21H,2,6,9H2,(H,20,23)(H,24,25)
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n/an/a 6.5n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7263
PNG
(9-cyanopaullone | 9-oxo-8,18-diazatetracyclo[9.7.0...)
Show SMILES O=C1Cc2c([nH]c3ccc(cc23)C#N)-c2ccccc2N1
Show InChI InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)
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n/an/a 10n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7264
PNG
(2,3-dimethoxy-9-nitropaullone | 4,5-dimethoxy-14-n...)
Show SMILES COc1cc2NC(=O)Cc3c([nH]c4ccc(cc34)[N+]([O-])=O)-c2cc1OC
Show InChI InChI=1S/C18H15N3O5/c1-25-15-6-12-14(8-16(15)26-2)19-17(22)7-11-10-5-9(21(23)24)3-4-13(10)20-18(11)12/h3-6,8,20H,7H2,1-2H3,(H,19,22)
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n/an/a 13n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7322
PNG
(14-bromo-5-hydroxy-8,18-diazatetracyclo[9.7.0.0^{2...)
Show SMILES Oc1ccc2-c3[nH]c4ccc(Br)cc4c3CC(=O)Nc2c1
Show InChI InChI=1S/C16H11BrN2O2/c17-8-1-4-13-11(5-8)12-7-15(21)18-14-6-9(20)2-3-10(14)16(12)19-13/h1-6,19-20H,7H2,(H,18,21)
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n/an/a 18n/an/an/an/an/a30



Universitat Hamburg



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 47: 22-36 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q28050TR
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7265
PNG
(4,5-dimethoxy-9-oxo-8,18-diazatetracyclo[9.7.0.0^{...)
Show SMILES COc1cc2NC(=O)Cc3c([nH]c4ccc(cc34)C#N)-c2cc1OC
Show InChI InChI=1S/C19H15N3O3/c1-24-16-6-13-15(8-17(16)25-2)21-18(23)7-12-11-5-10(9-20)3-4-14(11)22-19(12)13/h3-6,8,22H,7H2,1-2H3,(H,21,23)
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n/an/a 18n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM7264
PNG
(2,3-dimethoxy-9-nitropaullone | 4,5-dimethoxy-14-n...)
Show SMILES COc1cc2NC(=O)Cc3c([nH]c4ccc(cc34)[N+]([O-])=O)-c2cc1OC
Show InChI InChI=1S/C18H15N3O5/c1-25-15-6-12-14(8-16(15)26-2)19-17(22)7-11-10-5-9(21(23)24)3-4-13(10)20-18(11)12/h3-6,8,20H,7H2,1-2H3,(H,19,22)
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n/an/a 21n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7330
PNG
(2-Methoxy-9-nitro-7,12-dihydro-indolo[3,2-d][1]ben...)
Show SMILES COc1ccc2NC(=O)Cc3c([nH]c4ccc(cc34)[N+]([O-])=O)-c2c1
Show InChI InChI=1S/C17H13N3O4/c1-24-10-3-5-15-13(7-10)17-12(8-16(21)18-15)11-6-9(20(22)23)2-4-14(11)19-17/h2-7,19H,8H2,1H3,(H,18,21)
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n/an/a 22n/an/an/an/an/a30



Universitat Hamburg



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


J Med Chem 47: 22-36 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q28050TR
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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n/an/a 23n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM84530
PNG
(Alsterpaullone derivative, 4)
Show SMILES NCCCc1ccc2NC(=O)Cc3c([nH]c4ccc(cc34)N(=O)=O)-c2c1
Show InChI InChI=1S/C19H18N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,7,10,20H2,(H,21,24)
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n/an/a 23n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.


Chembiochem 6: 541-9 (2005)


Article DOI: 10.1002/cbic.200400099
BindingDB Entry DOI: 10.7270/Q2FX780X
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM7267
PNG
(14-chloro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12...)
Show SMILES Clc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11ClN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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n/an/a 24n/an/an/an/an/a30



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...


Eur J Biochem 267: 5983-94 (2000)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CR5RJS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7263
PNG
(9-cyanopaullone | 9-oxo-8,18-diazatetracyclo[9.7.0...)
Show SMILES O=C1Cc2c([nH]c3ccc(cc23)C#N)-c2ccccc2N1
Show InChI InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)
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n/an/a 24n/an/an/an/an/an/a



Universität Hamburg

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.


J Med Chem 42: 2909-19 (1999)


Article DOI: 10.1021/jm9900570
BindingDB Entry DOI: 10.7270/Q21C1W2R
More data for this
Ligand-Target Pair
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