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Compile Data Set for Download or QSAR

Found 1378 hits with Last Name = 'wipf' and Initial = 'p'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM209932
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-...)
Show SMILES C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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 5.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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 5.70n/an/an/an/an/an/an/an/a



University of Pittsburgh Chemical Diversity Center (UP-CDC)

Curated by ChEMBL


Assay Description
Inhibition of estrogen binding to GPR30 (unknown origin)

J Med Chem 56: 7161-76 (2013)


Article DOI: 10.1021/jm400132d
BindingDB Entry DOI: 10.7270/Q2V69M09
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br |r,c:11|
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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 11n/an/an/an/an/an/an/an/a



University of Pittsburgh Chemical Diversity Center (UP-CDC)

Curated by ChEMBL


Assay Description
Inhibition of estrogen binding to GPR30 (unknown origin)

J Med Chem 56: 7161-76 (2013)


Article DOI: 10.1021/jm400132d
BindingDB Entry DOI: 10.7270/Q2V69M09
More data for this
Ligand-Target Pair
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 (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)		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)		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)		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 (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 (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
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50558084
PNG
(CHEMBL4799933)
Show SMILES Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
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 740n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.5b00396
BindingDB Entry DOI: 10.7270/Q2930XVT
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
M-phase inducer phosphatase 2


(Homo sapiens (Human))		BDBM50084504
PNG
(CHEMBL3426991)
Show SMILES Nc1cccc(c1)-c1ccc2c(cc(Nc3ccccc3)[nH]c2=O)c1
Show InChI InChI=1S/C21H17N3O/c22-17-6-4-5-14(12-17)15-9-10-19-16(11-15)13-20(24-21(19)25)23-18-7-2-1-3-8-18/h1-13H,22H2,(H2,23,24,25)
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 1.90E+3n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Competitive inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) after 2...

Bioorg Med Chem 23: 2810-8 (2015)


Article DOI: 10.1016/j.bmc.2015.01.043
BindingDB Entry DOI: 10.7270/Q2CJ8G62
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...)		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...)		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
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50558084
PNG
(CHEMBL4799933)
Show SMILES Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
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 3.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM A...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.5b00396
BindingDB Entry DOI: 10.7270/Q2930XVT
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
M-phase inducer phosphatase 2


(Homo sapiens (Human))		BDBM50096680
PNG
((E)-2-(2-Chloro-phenyl)-ethenesulfonic acid [4-(4-...)
Show SMILES CCCc1sc(NS(=O)(=O)\C=C\c2ccccc2Cl)nc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S2/c1-2-5-18-19(15-8-10-16(21)11-9-15)23-20(27-18)24-28(25,26)13-12-14-6-3-4-7-17(14)22/h3-4,6-13H,2,5H2,1H3,(H,23,24)/b13-12+
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 4.60E+3n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme

Bioorg Med Chem Lett 11: 313-7 (2001)


BindingDB Entry DOI: 10.7270/Q2DR2TRG
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)		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)		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 (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 (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
M-phase inducer phosphatase 2


(Homo sapiens (Human))		BDBM50096693
PNG
((E)-2-Naphthalen-2-yl-ethenesulfonic acid (4,5-dip...)
Show SMILES O=S(=O)(Nc1nc(c(s1)-c1ccccc1)-c1ccccc1)\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C27H20N2O2S2/c30-33(31,18-17-20-15-16-21-9-7-8-14-24(21)19-20)29-27-28-25(22-10-3-1-4-11-22)26(32-27)23-12-5-2-6-13-23/h1-19H,(H,28,29)/b18-17+
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 3.60E+4n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Cdc25B phosphatase enzyme

Bioorg Med Chem Lett 11: 313-7 (2001)


BindingDB Entry DOI: 10.7270/Q2DR2TRG
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...)		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...)		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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM209932
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-...)
Show SMILES C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Signal peptide peptidase-like 2A


(Homo sapiens)		BDBM50262993
PNG
(CHEMBL4059711)
Show SMILES C[C@H](CC(=O)Nc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2CN2CCCN2C1=O |r|
Show InChI InChI=1S/C23H24F2N4O3/c1-14(9-20(30)26-18-11-16(24)10-17(25)12-18)22(31)27-21-19-6-3-2-5-15(19)13-28-7-4-8-29(28)23(21)32/h2-3,5-6,10-12,14,21H,4,7-9,13H2,1H3,(H,26,30)(H,27,31)/t14-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation , 10675 John Jay Hopkins Drive, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of human SPPL2a expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 76 residues) NTF as substrate after 24 hrs by Hoechst stai...

J Med Chem 61: 865-880 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01371
BindingDB Entry DOI: 10.7270/Q2JM2D49
More data for this
Ligand-Target Pair
Signal peptide peptidase-like 2A


(Homo sapiens)		BDBM50263008
PNG
(CHEMBL255473)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C43H64N6O9/c1-27(2)19-34(46-40(53)36(21-29(5)6)48-42(55)57-25-31-15-11-9-12-16-31)38(51)44-23-33(50)24-45-39(52)35(20-28(3)4)47-41(54)37(22-30(7)8)49-43(56)58-26-32-17-13-10-14-18-32/h9-18,27-30,34-37H,19-26H2,1-8H3,(H,44,51)(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t34-,35-,36-,37-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation , 10675 John Jay Hopkins Drive, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of human SPPL2a expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 76 residues) NTF as substrate after 24 hrs by Hoechst stai...

J Med Chem 61: 865-880 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01371
BindingDB Entry DOI: 10.7270/Q2JM2D49
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50514008
PNG
(CHEMBL4450581 | US10894782, No 11)
Show SMILES CC(C)NCC#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1C
Show InChI InChI=1S/C26H31N5OS/c1-19(2)28-15-6-8-21-12-13-23(16-20(21)3)32-18-25-29-30-26(33-24-10-4-5-11-24)31(25)22-9-7-14-27-17-22/h7,9,12-14,16-17,19,24,28H,4-5,10-11,15,18H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50514008
PNG
(CHEMBL4450581 | US10894782, No 11)
Show SMILES CC(C)NCC#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1C
Show InChI InChI=1S/C26H31N5OS/c1-19(2)28-15-6-8-21-12-13-23(16-20(21)3)32-18-25-29-30-26(33-24-10-4-5-11-24)31(25)22-9-7-14-27-17-22/h7,9,12-14,16-17,19,24,28H,4-5,10-11,15,18H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity by biomol green reagent based assay

J Med Chem 63: 1892-1907 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01318
BindingDB Entry DOI: 10.7270/Q2N58QQC
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50514004
PNG
(CHEMBL4476693)
Show SMILES [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2ncc(COc3cc(F)c(cc3F)C#CCOC(=O)NC3CCN(C)CC3)n2-c2cccnc2)C1([2H])[2H]
Show InChI InChI=1S/C30H33F2N5O3S/c1-36-13-10-22(11-14-36)35-30(38)39-15-5-6-21-16-27(32)28(17-26(21)31)40-20-24-19-34-29(41-25-8-2-3-9-25)37(24)23-7-4-12-33-18-23/h4,7,12,16-19,22,25H,2-3,8-11,13-15,20H2,1H3,(H,35,38)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity by biomol green reagent based assay

J Med Chem 63: 1892-1907 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01318
BindingDB Entry DOI: 10.7270/Q2N58QQC
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478271
PNG
(US10894782, No 124)
Show SMILES CN1CCC(CC1)NC(=O)OCC#Cc1cc(F)c(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1F
Show InChI InChI=1S/C29H32F2N6O3S/c1-36-13-10-21(11-14-36)33-29(38)39-15-5-6-20-16-25(31)26(17-24(20)30)40-19-27-34-35-28(41-23-8-2-3-9-23)37(27)22-7-4-12-32-18-22/h4,7,12,16-18,21,23H,2-3,8-11,13-15,19H2,1H3,(H,33,38)
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n/an/a 10n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Signal peptide peptidase-like 2A


(Homo sapiens)		BDBM50241259
PNG
((2S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetam...)
Show SMILES C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O |r|
Show InChI InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation , 10675 John Jay Hopkins Drive, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of human SPPL2a expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 76 residues) NTF as substrate after 24 hrs by Hoechst stai...

J Med Chem 61: 865-880 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01371
BindingDB Entry DOI: 10.7270/Q2JM2D49
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50424917
PNG
(CHEMBL2311578)
Show SMILES Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as subst...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.5b00396
BindingDB Entry DOI: 10.7270/Q2930XVT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478177
PNG
(US10894782, No 30)
Show SMILES CC(C)N1CCN(CC1)C1(CNC(=O)OCC#Cc2ccc(OCc3nnc(SC4CCCC=C4)n3-c3cccnc3)cc2C)CCC1 |c:34|
Show InChI InChI=1S/C37H47N7O3S/c1-28(2)42-19-21-43(22-20-42)37(16-9-17-37)27-39-36(45)46-23-8-10-30-14-15-32(24-29(30)3)47-26-34-40-41-35(48-33-12-5-4-6-13-33)44(34)31-11-7-18-38-25-31/h5,7,11-12,14-15,18,24-25,28,33H,4,6,9,13,16-17,19-23,26-27H2,1-3H3,(H,39,45)
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n/an/a 11n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478266
PNG
(US10894782, No 119)
Show SMILES CN1CCC(CC1)NC(=O)OCC#Cc1cc(F)c(OCc2nnc(SC3CCCC=C3)n2-c2cccnc2)cc1F |c:31|
Show InChI InChI=1S/C30H32F2N6O3S/c1-37-14-11-22(12-15-37)34-30(39)40-16-6-7-21-17-26(32)27(18-25(21)31)41-20-28-35-36-29(42-24-9-3-2-4-10-24)38(28)23-8-5-13-33-19-23/h3,5,8-9,13,17-19,22,24H,2,4,10-12,14-16,20H2,1H3,(H,34,39)
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n/an/a 12n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478267
PNG
(US10894782, No 120)
Show SMILES CN1CCC(CC1)NC(=O)OCC#Cc1c(F)cc(OCc2nnc(SC3CCCC=C3)n2-c2cccnc2)cc1F |c:31|
Show InChI InChI=1S/C30H32F2N6O3S/c1-37-14-11-21(12-15-37)34-30(39)40-16-6-10-25-26(31)17-23(18-27(25)32)41-20-28-35-36-29(42-24-8-3-2-4-9-24)38(28)22-7-5-13-33-19-22/h3,5,7-8,13,17-19,21,24H,2,4,9,11-12,14-16,20H2,1H3,(H,34,39)
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n/an/a 12n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478224
PNG
(US10894782, No 107 | US10894782, No 77)
Show SMILES CN1CCN(CCNC(=O)OCC#Cc2ccc(OCc3nnc(SC4CCCC=C4)n3-c3cccnc3)cc2F)CC1 |c:29|
Show InChI InChI=1S/C31H36FN7O3S/c1-37-16-18-38(19-17-37)15-14-34-31(40)41-20-6-7-24-11-12-26(21-28(24)32)42-23-29-35-36-30(43-27-9-3-2-4-10-27)39(29)25-8-5-13-33-22-25/h3,5,8-9,11-13,21-22,27H,2,4,10,14-20,23H2,1H3,(H,34,40)
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n/an/a 13n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM50468106
PNG
(CHEMBL4280801 | US11247985, Table 3.49)
Show SMILES CN1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)CCC1
Show InChI InChI=1S/C29H38FN5/c1-33-14-16-35(17-15-33)29(10-3-11-29)21-31-25-8-12-34(13-9-25)26-5-2-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h2,4-7,18-20,25,31-32H,3,8-17,21H2,1H3
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TBA

Assay Description
To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo ass...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25Q509B
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM536747
PNG
(US11247985, Table 3.51)
Show SMILES CC(C)N1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(ccc3[nH]2)C#N)CCC1
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TBA

Assay Description
To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo ass...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25Q509B
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478222
PNG
(US10894782, No 108 | US10894782, No 75)
Show SMILES CN1CCN(CC1)NC(=O)OCC#Cc1ccc(OCc2nnc(SC3CCCC=C3)n2-c2cccnc2)cc1C |c:30|
Show InChI InChI=1S/C30H35N7O3S/c1-23-20-26(13-12-24(23)8-7-19-39-30(38)34-36-17-15-35(2)16-18-36)40-22-28-32-33-29(41-27-10-4-3-5-11-27)37(28)25-9-6-14-31-21-25/h4,6,9-10,12-14,20-21,27H,3,5,11,15-19,22H2,1-2H3,(H,34,38)
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 15n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478272
PNG
(US10894782, No 125)
Show SMILES CN1CCC(CC1)NC(=O)OCC#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1C
Show InChI InChI=1S/C30H36N6O3S/c1-22-19-26(12-11-23(22)7-6-18-38-30(37)32-24-13-16-35(2)17-14-24)39-21-28-33-34-29(40-27-9-3-4-10-27)36(28)25-8-5-15-31-20-25/h5,8,11-12,15,19-20,24,27H,3-4,9-10,13-14,16-18,21H2,1-2H3,(H,32,37)
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 16n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM478273
PNG
(US10894782, No 126)
Show SMILES CN1CCC(CC1)NC(=O)OCC#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1F
Show InChI InChI=1S/C29H33FN6O3S/c1-35-15-12-22(13-16-35)32-29(37)38-17-5-6-21-10-11-24(18-26(21)30)39-20-27-33-34-28(40-25-8-2-3-9-25)36(27)23-7-4-14-31-19-23/h4,7,10-11,14,18-19,22,25H,2-3,8-9,12-13,15-17,20H2,1H3,(H,32,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 16n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
Biomol Green (Enzo) is a bioluminescent, homogeneous assay that measures ADP formed from a biochemical reaction. Because of its high sensitivity, the...

US Patent US10894782 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QTQ
More data for this
Ligand-Target Pair
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