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PubMed code 28151653

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236202
PNG
(CHEMBL4074171)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C110H160N46O18S6/c111-103(112)127-33-9-25-67-85(157)141-71(29-13-37-131-107(119)120)89(161)147-75(41-55-45-135-63-21-5-1-17-59(55)63)93(165)153-81-51-177-175-49-79(97(169)143-69(87(159)139-67)27-11-35-129-105(115)116)155-95(167)77(43-57-47-137-65-23-7-3-19-61(57)65)150-102(174)84-54-180-179-53-83(151-91(163)73(145-99(81)171)31-15-39-133-109(123)124)101(173)149-78(44-58-48-138-66-24-8-4-20-62(58)66)96(168)156-80-50-176-178-52-82(100(172)146-74(92(164)152-84)32-16-40-134-110(125)126)154-94(166)76(42-56-46-136-64-22-6-2-18-60(56)64)148-90(162)72(30-14-38-132-108(121)122)142-86(158)68(26-10-34-128-104(113)114)140-88(160)70(144-98(80)170)28-12-36-130-106(117)118/h1-8,17-24,45-48,67-84,135-138H,9-16,25-44,49-54H2,(H,139,159)(H,140,160)(H,141,157)(H,142,158)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,161)(H,148,162)(H,149,173)(H,150,174)(H,151,163)(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,156,168)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
18n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236198
PNG
(CHEMBL4073105)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H137N33O19S6/c1-8-41(6)60-76(133)112-56-38-140-136-34-52(110-68(125)50(30-43-17-10-9-11-18-43)100-57(117)31-98-63(120)45(20-13-25-94-79(85)86)105-77(134)61(42(7)116)115-74(56)131)70(127)103-47(22-15-27-96-81(89)90)65(122)107-53-35-137-139-37-55(73(130)114-60)108-66(123)48(23-16-28-97-82(91)92)104-71(128)54-36-138-135-33-51(109-67(124)49(29-39(2)3)106-72(53)129)69(126)102-46(21-14-26-95-80(87)88)64(121)101-44(19-12-24-93-78(83)84)62(119)99-32-58(118)113-59(40(4)5)75(132)111-54/h9-11,17-18,39-42,44-56,59-61,116H,8,12-16,19-38H2,1-7H3,(H,98,120)(H,99,119)(H,100,117)(H,101,121)(H,102,126)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,132)(H,112,133)(H,113,118)(H,114,130)(H,115,131)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
365n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236202
PNG
(CHEMBL4074171)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C110H160N46O18S6/c111-103(112)127-33-9-25-67-85(157)141-71(29-13-37-131-107(119)120)89(161)147-75(41-55-45-135-63-21-5-1-17-59(55)63)93(165)153-81-51-177-175-49-79(97(169)143-69(87(159)139-67)27-11-35-129-105(115)116)155-95(167)77(43-57-47-137-65-23-7-3-19-61(57)65)150-102(174)84-54-180-179-53-83(151-91(163)73(145-99(81)171)31-15-39-133-109(123)124)101(173)149-78(44-58-48-138-66-24-8-4-20-62(58)66)96(168)156-80-50-176-178-52-82(100(172)146-74(92(164)152-84)32-16-40-134-110(125)126)154-94(166)76(42-56-46-136-64-22-6-2-18-60(56)64)148-90(162)72(30-14-38-132-108(121)122)142-86(158)68(26-10-34-128-104(113)114)140-88(160)70(144-98(80)170)28-12-36-130-106(117)118/h1-8,17-24,45-48,67-84,135-138H,9-16,25-44,49-54H2,(H,139,159)(H,140,160)(H,141,157)(H,142,158)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,161)(H,148,162)(H,149,173)(H,150,174)(H,151,163)(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,156,168)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
1.20E+3n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236205
PNG
(CHEMBL4064688)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C88H138N34O19S6/c1-6-44(4)66-82(140)120-63-42-147-144-38-59(118-74(132)56(32-46-17-8-7-9-18-46)107-64(124)35-106-69(127)51(22-13-27-100-85(91)92)113-83(141)67(45(5)123)122-81(63)139)77(135)111-53(24-15-29-102-87(95)96)71(129)115-61-40-145-146-41-62(80(138)121-66)116-72(130)54(25-16-30-103-88(97)98)112-78(136)60-39-143-142-37-58(117-73(131)55(31-43(2)3)114-79(61)137)76(134)110-52(23-14-28-101-86(93)94)70(128)109-50(21-12-26-99-84(89)90)68(126)105-36-65(125)108-57(75(133)119-60)33-47-34-104-49-20-11-10-19-48(47)49/h7-11,17-20,34,43-45,50-63,66-67,104,123H,6,12-16,21-33,35-42H2,1-5H3,(H,105,126)(H,106,127)(H,107,124)(H,108,125)(H,109,128)(H,110,134)(H,111,135)(H,112,136)(H,113,141)(H,114,137)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,140)(H,121,138)(H,122,139)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t44-,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.80n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236202
PNG
(CHEMBL4074171)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C110H160N46O18S6/c111-103(112)127-33-9-25-67-85(157)141-71(29-13-37-131-107(119)120)89(161)147-75(41-55-45-135-63-21-5-1-17-59(55)63)93(165)153-81-51-177-175-49-79(97(169)143-69(87(159)139-67)27-11-35-129-105(115)116)155-95(167)77(43-57-47-137-65-23-7-3-19-61(57)65)150-102(174)84-54-180-179-53-83(151-91(163)73(145-99(81)171)31-15-39-133-109(123)124)101(173)149-78(44-58-48-138-66-24-8-4-20-62(58)66)96(168)156-80-50-176-178-52-82(100(172)146-74(92(164)152-84)32-16-40-134-110(125)126)154-94(166)76(42-56-46-136-64-22-6-2-18-60(56)64)148-90(162)72(30-14-38-132-108(121)122)142-86(158)68(26-10-34-128-104(113)114)140-88(160)70(144-98(80)170)28-12-36-130-106(117)118/h1-8,17-24,45-48,67-84,135-138H,9-16,25-44,49-54H2,(H,139,159)(H,140,160)(H,141,157)(H,142,158)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,161)(H,148,162)(H,149,173)(H,150,174)(H,151,163)(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,156,168)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 43n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236194
PNG
(CHEMBL4094675)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C108H155N43O19S6/c1-53(152)83-101(170)140-72(31-16-38-129-108(121)122)86(155)136-69(28-13-35-126-105(115)116)88(157)142-74(40-55-44-131-63-22-7-3-18-59(55)63)92(161)148-79-49-173-176-52-82(100(169)151-83)150-94(163)76(42-57-46-133-65-24-9-5-20-61(57)65)144-99(168)81-51-175-174-50-80(145-89(158)71(139-97(79)166)30-15-37-128-107(119)120)98(167)143-75(41-56-45-132-64-23-8-4-19-60(56)64)93(162)149-77-47-171-172-48-78(96(165)138-70(90(159)146-81)29-14-36-127-106(117)118)147-91(160)73(39-54-43-130-62-21-6-2-17-58(54)62)141-87(156)68(27-12-34-125-104(113)114)135-84(153)66(25-10-32-123-102(109)110)134-85(154)67(137-95(77)164)26-11-33-124-103(111)112/h2-9,17-24,43-46,53,66-83,130-133,152H,10-16,25-42,47-52H2,1H3,(H,134,154)(H,135,153)(H,136,155)(H,137,164)(H,138,165)(H,139,166)(H,140,170)(H,141,156)(H,142,157)(H,143,167)(H,144,168)(H,145,158)(H,146,159)(H,147,160)(H,148,161)(H,149,162)(H,150,163)(H,151,169)(H4,109,110,123)(H4,111,112,124)(H4,113,114,125)(H4,115,116,126)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)/t53-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 61n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236206
PNG
(CHEMBL4070379)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C104H146N40O19S6/c1-51(145)81-98(163)134-64(24-10-30-117-99(105)106)82(147)127-44-80(146)128-70(36-52-40-123-60-20-6-2-16-56(52)60)88(153)140-74-45-166-169-50-79(97(162)144-81)143-91(156)73(39-55-43-126-63-23-9-5-19-59(55)63)137-96(161)78-49-168-167-48-77(138-86(151)68(132-92(74)157)28-14-34-121-103(113)114)95(160)136-72(38-54-42-125-62-22-8-4-18-58(54)62)90(155)142-75-46-164-165-47-76(94(159)133-69(87(152)139-78)29-15-35-122-104(115)116)141-89(154)71(37-53-41-124-61-21-7-3-17-57(53)61)135-85(150)67(27-13-33-120-102(111)112)130-83(148)65(25-11-31-118-100(107)108)129-84(149)66(131-93(75)158)26-12-32-119-101(109)110/h2-9,16-23,40-43,51,64-79,81,123-126,145H,10-15,24-39,44-50H2,1H3,(H,127,147)(H,128,146)(H,129,149)(H,130,148)(H,131,158)(H,132,157)(H,133,159)(H,134,163)(H,135,150)(H,136,160)(H,137,161)(H,138,151)(H,139,152)(H,140,153)(H,141,154)(H,142,155)(H,143,156)(H,144,162)(H4,105,106,117)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)/t51-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,81+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 83n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibitor constant was measured against Muscle phosphorylase a in rabbit


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236208
PNG
(CHEMBL4081011)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C97H146N38O19S6/c1-4-48(2)73-90(153)133-71-47-160-157-42-66(130-81(144)63(36-50-18-6-5-7-19-50)119-72(137)41-118-75(138)57(24-12-30-110-92(98)99)125-91(154)74(49(3)136)135-89(71)152)84(147)123-61(28-16-34-114-96(106)107)79(142)128-69-45-158-159-46-70(88(151)134-73)129-80(143)62(29-17-35-115-97(108)109)124-86(149)68-44-156-155-43-67(132-83(146)65(127-87(69)150)38-52-40-117-56-23-11-9-21-54(52)56)85(148)122-59(26-14-32-112-94(102)103)77(140)120-58(25-13-31-111-93(100)101)76(139)121-60(27-15-33-113-95(104)105)78(141)126-64(82(145)131-68)37-51-39-116-55-22-10-8-20-53(51)55/h5-11,18-23,39-40,48-49,57-71,73-74,116-117,136H,4,12-17,24-38,41-47H2,1-3H3,(H,118,138)(H,119,137)(H,120,140)(H,121,139)(H,122,148)(H,123,147)(H,124,149)(H,125,154)(H,126,141)(H,127,150)(H,128,142)(H,129,143)(H,130,144)(H,131,145)(H,132,146)(H,133,153)(H,134,151)(H,135,152)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)/t48-,49+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 92n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236204
PNG
(CHEMBL4091315)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C102H145N39O19S6/c1-51(142)79-96(160)131-62(25-11-31-115-97(103)104)80(144)124-44-78(143)125-68(37-52-17-3-2-4-18-52)86(150)137-72-45-163-166-50-77(95(159)141-79)140-89(153)71(40-55-43-123-61-24-10-7-21-58(55)61)134-94(158)76-49-165-164-48-75(135-84(148)66(129-90(72)154)29-15-35-119-101(111)112)93(157)133-70(39-54-42-122-60-23-9-6-20-57(54)60)88(152)139-73-46-161-162-47-74(92(156)130-67(85(149)136-76)30-16-36-120-102(113)114)138-87(151)69(38-53-41-121-59-22-8-5-19-56(53)59)132-83(147)65(28-14-34-118-100(109)110)127-81(145)63(26-12-32-116-98(105)106)126-82(146)64(128-91(73)155)27-13-33-117-99(107)108/h2-10,17-24,41-43,51,62-77,79,121-123,142H,11-16,25-40,44-50H2,1H3,(H,124,144)(H,125,143)(H,126,146)(H,127,145)(H,128,155)(H,129,154)(H,130,156)(H,131,160)(H,132,147)(H,133,157)(H,134,158)(H,135,148)(H,136,149)(H,137,150)(H,138,151)(H,139,152)(H,140,153)(H,141,159)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 100n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236197
PNG
(CHEMBL4099044)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C92H147N37O19S6/c1-6-46(4)68-85(147)127-66-44-154-151-40-62(125-77(139)59(35-48-18-8-7-9-19-48)113-67(131)38-112-70(132)52(22-12-28-105-87(93)94)119-86(148)69(47(5)130)129-84(66)146)80(142)117-56(26-16-32-109-91(101)102)74(136)122-64-42-152-153-43-65(83(145)128-68)123-75(137)57(27-17-33-110-92(103)104)118-81(143)63-41-150-149-39-61(124-76(138)58(34-45(2)3)120-82(64)144)79(141)116-54(24-14-30-107-89(97)98)72(134)114-53(23-13-29-106-88(95)96)71(133)115-55(25-15-31-108-90(99)100)73(135)121-60(78(140)126-63)36-49-37-111-51-21-11-10-20-50(49)51/h7-11,18-21,37,45-47,52-66,68-69,111,130H,6,12-17,22-36,38-44H2,1-5H3,(H,112,132)(H,113,131)(H,114,134)(H,115,133)(H,116,141)(H,117,142)(H,118,143)(H,119,148)(H,120,144)(H,121,135)(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,140)(H,127,147)(H,128,145)(H,129,146)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)/t46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 125n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236205
PNG
(CHEMBL4064688)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C88H138N34O19S6/c1-6-44(4)66-82(140)120-63-42-147-144-38-59(118-74(132)56(32-46-17-8-7-9-18-46)107-64(124)35-106-69(127)51(22-13-27-100-85(91)92)113-83(141)67(45(5)123)122-81(63)139)77(135)111-53(24-15-29-102-87(95)96)71(129)115-61-40-145-146-41-62(80(138)121-66)116-72(130)54(25-16-30-103-88(97)98)112-78(136)60-39-143-142-37-58(117-73(131)55(31-43(2)3)114-79(61)137)76(134)110-52(23-14-28-101-86(93)94)70(128)109-50(21-12-26-99-84(89)90)68(126)105-36-65(125)108-57(75(133)119-60)33-47-34-104-49-20-11-10-19-48(47)49/h7-11,17-20,34,43-45,50-63,66-67,104,123H,6,12-16,21-33,35-42H2,1-5H3,(H,105,126)(H,106,127)(H,107,124)(H,108,125)(H,109,128)(H,110,134)(H,111,135)(H,112,136)(H,113,141)(H,114,137)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,140)(H,121,138)(H,122,139)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t44-,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 175n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236205
PNG
(CHEMBL4064688)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C88H138N34O19S6/c1-6-44(4)66-82(140)120-63-42-147-144-38-59(118-74(132)56(32-46-17-8-7-9-18-46)107-64(124)35-106-69(127)51(22-13-27-100-85(91)92)113-83(141)67(45(5)123)122-81(63)139)77(135)111-53(24-15-29-102-87(95)96)71(129)115-61-40-145-146-41-62(80(138)121-66)116-72(130)54(25-16-30-103-88(97)98)112-78(136)60-39-143-142-37-58(117-73(131)55(31-43(2)3)114-79(61)137)76(134)110-52(23-14-28-101-86(93)94)70(128)109-50(21-12-26-99-84(89)90)68(126)105-36-65(125)108-57(75(133)119-60)33-47-34-104-49-20-11-10-19-48(47)49/h7-11,17-20,34,43-45,50-63,66-67,104,123H,6,12-16,21-33,35-42H2,1-5H3,(H,105,126)(H,106,127)(H,107,124)(H,108,125)(H,109,128)(H,110,134)(H,111,135)(H,112,136)(H,113,141)(H,114,137)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,140)(H,121,138)(H,122,139)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t44-,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 197n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236199
PNG
(CHEMBL4065687)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C87H136N34O19S6/c1-42(2)30-54-72(130)116-57-36-141-145-40-61(119-81(139)65(43(3)4)120-64(124)35-105-67(125)49(20-11-25-98-83(88)89)107-69(127)51(108-75(57)133)22-13-27-100-85(92)93)77(135)110-53(24-15-29-102-87(96)97)71(129)115-60-39-144-143-38-59(78(136)112-54)114-70(128)52(23-14-28-101-86(94)95)109-76(134)58-37-142-146-41-62(118-74(132)56(113-79(60)137)32-46-33-103-48-19-10-9-18-47(46)48)80(138)121-66(44(5)122)82(140)111-50(21-12-26-99-84(90)91)68(126)104-34-63(123)106-55(73(131)117-58)31-45-16-7-6-8-17-45/h6-10,16-19,33,42-44,49-62,65-66,103,122H,11-15,20-32,34-41H2,1-5H3,(H,104,126)(H,105,125)(H,106,123)(H,107,127)(H,108,133)(H,109,134)(H,110,135)(H,111,140)(H,112,136)(H,113,137)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,139)(H,120,124)(H,121,138)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 205n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236193
PNG
(CHEMBL4104995)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C87H136N34O19S6/c1-6-43(4)65-81(139)118-61-41-146-142-36-56(115-72(130)54(31-45-17-8-7-9-18-45)106-62(123)34-104-68(126)50(22-13-27-99-84(90)91)111-82(140)66(44(5)122)121-79(61)137)74(132)109-52(24-15-29-101-86(94)95)70(128)113-58-38-143-145-40-60(78(136)120-65)114-71(129)53(25-16-30-102-87(96)97)110-76(134)59-39-144-141-37-57(116-73(131)55(112-77(58)135)32-46-33-103-48-20-11-10-19-47(46)48)75(133)108-51(23-14-28-100-85(92)93)69(127)107-49(21-12-26-98-83(88)89)67(125)105-35-63(124)119-64(42(2)3)80(138)117-59/h7-11,17-20,33,42-44,49-61,64-66,103,122H,6,12-16,21-32,34-41H2,1-5H3,(H,104,126)(H,105,125)(H,106,123)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,111,140)(H,112,135)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,138)(H,118,139)(H,119,124)(H,120,136)(H,121,137)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t43-,44+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 221n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibitor constant was measured against Muscle phosphorylase b in rabbit


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236202
PNG
(CHEMBL4074171)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C110H160N46O18S6/c111-103(112)127-33-9-25-67-85(157)141-71(29-13-37-131-107(119)120)89(161)147-75(41-55-45-135-63-21-5-1-17-59(55)63)93(165)153-81-51-177-175-49-79(97(169)143-69(87(159)139-67)27-11-35-129-105(115)116)155-95(167)77(43-57-47-137-65-23-7-3-19-61(57)65)150-102(174)84-54-180-179-53-83(151-91(163)73(145-99(81)171)31-15-39-133-109(123)124)101(173)149-78(44-58-48-138-66-24-8-4-20-62(58)66)96(168)156-80-50-176-178-52-82(100(172)146-74(92(164)152-84)32-16-40-134-110(125)126)154-94(166)76(42-56-46-136-64-22-6-2-18-60(56)64)148-90(162)72(30-14-38-132-108(121)122)142-86(158)68(26-10-34-128-104(113)114)140-88(160)70(144-98(80)170)28-12-36-130-106(117)118/h1-8,17-24,45-48,67-84,135-138H,9-16,25-44,49-54H2,(H,139,159)(H,140,160)(H,141,157)(H,142,158)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,161)(H,148,162)(H,149,173)(H,150,174)(H,151,163)(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,156,168)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 250n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236204
PNG
(CHEMBL4091315)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C102H145N39O19S6/c1-51(142)79-96(160)131-62(25-11-31-115-97(103)104)80(144)124-44-78(143)125-68(37-52-17-3-2-4-18-52)86(150)137-72-45-163-166-50-77(95(159)141-79)140-89(153)71(40-55-43-123-61-24-10-7-21-58(55)61)134-94(158)76-49-165-164-48-75(135-84(148)66(129-90(72)154)29-15-35-119-101(111)112)93(157)133-70(39-54-42-122-60-23-9-6-20-57(54)60)88(152)139-73-46-161-162-47-74(92(156)130-67(85(149)136-76)30-16-36-120-102(113)114)138-87(151)69(38-53-41-121-59-22-8-5-19-56(53)59)132-83(147)65(28-14-34-118-100(109)110)127-81(145)63(26-12-32-116-98(105)106)126-82(146)64(128-91(73)155)27-13-33-117-99(107)108/h2-10,17-24,41-43,51,62-77,79,121-123,142H,11-16,25-40,44-50H2,1H3,(H,124,144)(H,125,143)(H,126,146)(H,127,145)(H,128,155)(H,129,154)(H,130,156)(H,131,160)(H,132,147)(H,133,157)(H,134,158)(H,135,148)(H,136,149)(H,137,150)(H,138,151)(H,139,152)(H,140,153)(H,141,159)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 250n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236209
PNG
(CHEMBL4067395)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C86H146N36O19S6/c1-8-43(6)62-79(140)119-59-40-147-143-36-55(117-71(132)53(33-45-18-10-9-11-19-45)106-60(124)34-105-64(125)46(20-12-26-99-81(87)88)112-80(141)63(44(7)123)122-77(59)138)73(134)110-49(23-15-29-102-84(93)94)67(128)114-56-37-144-146-39-58(76(137)121-62)115-68(129)50(24-16-30-103-85(95)96)111-74(135)57-38-145-142-35-54(116-70(131)52(32-41(2)3)113-75(56)136)72(133)109-48(22-14-28-101-83(91)92)66(127)107-47(21-13-27-100-82(89)90)65(126)108-51(25-17-31-104-86(97)98)69(130)120-61(42(4)5)78(139)118-57/h9-11,18-19,41-44,46-59,61-63,123H,8,12-17,20-40H2,1-7H3,(H,105,125)(H,106,124)(H,107,127)(H,108,126)(H,109,133)(H,110,134)(H,111,135)(H,112,141)(H,113,136)(H,114,128)(H,115,129)(H,116,131)(H,117,132)(H,118,139)(H,119,140)(H,120,130)(H,121,137)(H,122,138)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 262n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236198
PNG
(CHEMBL4073105)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H137N33O19S6/c1-8-41(6)60-76(133)112-56-38-140-136-34-52(110-68(125)50(30-43-17-10-9-11-18-43)100-57(117)31-98-63(120)45(20-13-25-94-79(85)86)105-77(134)61(42(7)116)115-74(56)131)70(127)103-47(22-15-27-96-81(89)90)65(122)107-53-35-137-139-37-55(73(130)114-60)108-66(123)48(23-16-28-97-82(91)92)104-71(128)54-36-138-135-33-51(109-67(124)49(29-39(2)3)106-72(53)129)69(126)102-46(21-14-26-95-80(87)88)64(121)101-44(19-12-24-93-78(83)84)62(119)99-32-58(118)113-59(40(4)5)75(132)111-54/h9-11,17-18,39-42,44-56,59-61,116H,8,12-16,19-38H2,1-7H3,(H,98,120)(H,99,119)(H,100,117)(H,101,121)(H,102,126)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,132)(H,112,133)(H,113,118)(H,114,130)(H,115,131)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 390n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236203
PNG
(CHEMBL4091910)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H136N30O19S6/c1-10-42(8)61-77(130)109-57-38-137-132-33-52(107-69(122)51(30-44-18-12-11-13-19-44)97-58(114)31-95-64(117)46(21-15-25-92-80(85)86)101-78(131)62(43(9)113)112-75(57)128)70(123)99-47(22-16-26-93-81(87)88)65(118)104-53-34-133-136-37-56(74(127)111-61)105-66(119)48(23-17-27-94-82(89)90)100-71(124)55-36-135-134-35-54(106-68(121)50(29-40(4)5)103-72(53)125)73(126)102-49(28-39(2)3)67(120)98-45(20-14-24-91-79(83)84)63(116)96-32-59(115)110-60(41(6)7)76(129)108-55/h11-13,18-19,39-43,45-57,60-62,113H,10,14-17,20-38H2,1-9H3,(H,95,117)(H,96,116)(H,97,114)(H,98,120)(H,99,123)(H,100,124)(H,101,131)(H,102,126)(H,103,125)(H,104,118)(H,105,119)(H,106,121)(H,107,122)(H,108,129)(H,109,130)(H,110,115)(H,111,127)(H,112,128)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 558n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236197
PNG
(CHEMBL4099044)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C92H147N37O19S6/c1-6-46(4)68-85(147)127-66-44-154-151-40-62(125-77(139)59(35-48-18-8-7-9-19-48)113-67(131)38-112-70(132)52(22-12-28-105-87(93)94)119-86(148)69(47(5)130)129-84(66)146)80(142)117-56(26-16-32-109-91(101)102)74(136)122-64-42-152-153-43-65(83(145)128-68)123-75(137)57(27-17-33-110-92(103)104)118-81(143)63-41-150-149-39-61(124-76(138)58(34-45(2)3)120-82(64)144)79(141)116-54(24-14-30-107-89(97)98)72(134)114-53(23-13-29-106-88(95)96)71(133)115-55(25-15-31-108-90(99)100)73(135)121-60(78(140)126-63)36-49-37-111-51-21-11-10-20-50(49)51/h7-11,18-21,37,45-47,52-66,68-69,111,130H,6,12-17,22-36,38-44H2,1-5H3,(H,112,132)(H,113,131)(H,114,134)(H,115,133)(H,116,141)(H,117,142)(H,118,143)(H,119,148)(H,120,144)(H,121,135)(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,140)(H,127,147)(H,128,145)(H,129,146)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)/t46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 672n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236201
PNG
(CHEMBL4102575)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C84H139N33O21S6/c1-8-41(6)61-78(137)114-57-38-144-140-34-53(112-69(128)50(30-43-17-10-9-11-18-43)101-58(119)32-100-63(122)44(19-12-24-95-80(85)86)106-79(138)62(42(7)118)117-76(57)135)72(131)104-47(22-15-27-98-83(91)92)66(125)109-54-35-141-143-37-56(75(134)116-61)110-67(126)48(23-16-28-99-84(93)94)105-73(132)55-36-142-139-33-52(111-68(127)49(29-39(2)3)107-74(54)133)71(130)103-45(20-13-25-96-81(87)88)64(123)102-46(21-14-26-97-82(89)90)65(124)108-51(31-59(120)121)70(129)115-60(40(4)5)77(136)113-55/h9-11,17-18,39-42,44-57,60-62,118H,8,12-16,19-38H2,1-7H3,(H,100,122)(H,101,119)(H,102,123)(H,103,130)(H,104,131)(H,105,132)(H,106,138)(H,107,133)(H,108,124)(H,109,125)(H,110,126)(H,111,127)(H,112,128)(H,113,136)(H,114,137)(H,115,129)(H,116,134)(H,117,135)(H,120,121)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 714n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236208
PNG
(CHEMBL4081011)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C97H146N38O19S6/c1-4-48(2)73-90(153)133-71-47-160-157-42-66(130-81(144)63(36-50-18-6-5-7-19-50)119-72(137)41-118-75(138)57(24-12-30-110-92(98)99)125-91(154)74(49(3)136)135-89(71)152)84(147)123-61(28-16-34-114-96(106)107)79(142)128-69-45-158-159-46-70(88(151)134-73)129-80(143)62(29-17-35-115-97(108)109)124-86(149)68-44-156-155-43-67(132-83(146)65(127-87(69)150)38-52-40-117-56-23-11-9-21-54(52)56)85(148)122-59(26-14-32-112-94(102)103)77(140)120-58(25-13-31-111-93(100)101)76(139)121-60(27-15-33-113-95(104)105)78(141)126-64(82(145)131-68)37-51-39-116-55-22-10-8-20-53(51)55/h5-11,18-23,39-40,48-49,57-71,73-74,116-117,136H,4,12-17,24-38,41-47H2,1-3H3,(H,118,138)(H,119,137)(H,120,140)(H,121,139)(H,122,148)(H,123,147)(H,124,149)(H,125,154)(H,126,141)(H,127,150)(H,128,142)(H,129,143)(H,130,144)(H,131,145)(H,132,146)(H,133,153)(H,134,151)(H,135,152)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)/t48-,49+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 750n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236209
PNG
(CHEMBL4067395)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C86H146N36O19S6/c1-8-43(6)62-79(140)119-59-40-147-143-36-55(117-71(132)53(33-45-18-10-9-11-19-45)106-60(124)34-105-64(125)46(20-12-26-99-81(87)88)112-80(141)63(44(7)123)122-77(59)138)73(134)110-49(23-15-29-102-84(93)94)67(128)114-56-37-144-146-39-58(76(137)121-62)115-68(129)50(24-16-30-103-85(95)96)111-74(135)57-38-145-142-35-54(116-70(131)52(32-41(2)3)113-75(56)136)72(133)109-48(22-14-28-101-83(91)92)66(127)107-47(21-13-27-100-82(89)90)65(126)108-51(25-17-31-104-86(97)98)69(130)120-61(42(4)5)78(139)118-57/h9-11,18-19,41-44,46-59,61-63,123H,8,12-17,20-40H2,1-7H3,(H,105,125)(H,106,124)(H,107,127)(H,108,126)(H,109,133)(H,110,134)(H,111,135)(H,112,141)(H,113,136)(H,114,128)(H,115,129)(H,116,131)(H,117,132)(H,118,139)(H,119,140)(H,120,130)(H,121,137)(H,122,138)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 870n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236193
PNG
(CHEMBL4104995)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C87H136N34O19S6/c1-6-43(4)65-81(139)118-61-41-146-142-36-56(115-72(130)54(31-45-17-8-7-9-18-45)106-62(123)34-104-68(126)50(22-13-27-99-84(90)91)111-82(140)66(44(5)122)121-79(61)137)74(132)109-52(24-15-29-101-86(94)95)70(128)113-58-38-143-145-40-60(78(136)120-65)114-71(129)53(25-16-30-102-87(96)97)110-76(134)59-39-144-141-37-57(116-73(131)55(112-77(58)135)32-46-33-103-48-20-11-10-19-47(46)48)75(133)108-51(23-14-28-100-85(92)93)69(127)107-49(21-12-26-98-83(88)89)67(125)105-35-63(124)119-64(42(2)3)80(138)117-59/h7-11,17-20,33,42-44,49-61,64-66,103,122H,6,12-16,21-32,34-41H2,1-5H3,(H,104,126)(H,105,125)(H,106,123)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,111,140)(H,112,135)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,138)(H,118,139)(H,119,124)(H,120,136)(H,121,137)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t43-,44+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 950n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236210
PNG
(CHEMBL4078311)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N2
Show InChI InChI=1S/C83H139N33O19S6/c1-8-41(5)60-76(133)112-55-37-139-136-34-52(70(127)103-47(22-15-27-96-81(88)89)65(122)102-45(20-13-25-94-79(84)85)63(120)100-33-59(119)114-60)110-68(125)50(30-40(3)4)107-73(130)54-36-138-140-38-56(109-67(124)49(105-72(55)129)24-17-29-98-83(92)93)74(131)115-61(42(6)9-2)77(134)113-57-39-141-137-35-53(71(128)104-48(66(123)108-54)23-16-28-97-82(90)91)111-69(126)51(31-44-18-11-10-12-19-44)101-58(118)32-99-64(121)46(21-14-26-95-80(86)87)106-78(135)62(43(7)117)116-75(57)132/h10-12,18-19,40-43,45-57,60-62,117H,8-9,13-17,20-39H2,1-7H3,(H,99,121)(H,100,120)(H,101,118)(H,102,122)(H,103,127)(H,104,128)(H,105,129)(H,106,135)(H,107,130)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,133)(H,113,134)(H,114,119)(H,115,131)(H,116,132)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t41-,42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.04E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236198
PNG
(CHEMBL4073105)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H137N33O19S6/c1-8-41(6)60-76(133)112-56-38-140-136-34-52(110-68(125)50(30-43-17-10-9-11-18-43)100-57(117)31-98-63(120)45(20-13-25-94-79(85)86)105-77(134)61(42(7)116)115-74(56)131)70(127)103-47(22-15-27-96-81(89)90)65(122)107-53-35-137-139-37-55(73(130)114-60)108-66(123)48(23-16-28-97-82(91)92)104-71(128)54-36-138-135-33-51(109-67(124)49(29-39(2)3)106-72(53)129)69(126)102-46(21-14-26-95-80(87)88)64(121)101-44(19-12-24-93-78(83)84)62(119)99-32-58(118)113-59(40(4)5)75(132)111-54/h9-11,17-18,39-42,44-56,59-61,116H,8,12-16,19-38H2,1-7H3,(H,98,120)(H,99,119)(H,100,117)(H,101,121)(H,102,126)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,132)(H,112,133)(H,113,118)(H,114,130)(H,115,131)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.06E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236201
PNG
(CHEMBL4102575)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C84H139N33O21S6/c1-8-41(6)61-78(137)114-57-38-144-140-34-53(112-69(128)50(30-43-17-10-9-11-18-43)101-58(119)32-100-63(122)44(19-12-24-95-80(85)86)106-79(138)62(42(7)118)117-76(57)135)72(131)104-47(22-15-27-98-83(91)92)66(125)109-54-35-141-143-37-56(75(134)116-61)110-67(126)48(23-16-28-99-84(93)94)105-73(132)55-36-142-139-33-52(111-68(127)49(29-39(2)3)107-74(54)133)71(130)103-45(20-13-25-96-81(87)88)64(123)102-46(21-14-26-97-82(89)90)65(124)108-51(31-59(120)121)70(129)115-60(40(4)5)77(136)113-55/h9-11,17-18,39-42,44-57,60-62,118H,8,12-16,19-38H2,1-7H3,(H,100,122)(H,101,119)(H,102,123)(H,103,130)(H,104,131)(H,105,132)(H,106,138)(H,107,133)(H,108,124)(H,109,125)(H,110,126)(H,111,127)(H,112,128)(H,113,136)(H,114,137)(H,115,129)(H,116,134)(H,117,135)(H,120,121)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.13E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236200
PNG
(CHEMBL4094836)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C80H131N33O21S6/c1-6-38(4)58-74(133)110-53-36-140-136-31-48(107-65(124)46(27-40-15-8-7-9-16-40)98-54(115)29-96-61(120)42(18-11-23-92-77(83)84)103-75(134)59(39(5)114)113-72(53)131)67(126)101-44(20-13-25-94-79(87)88)63(122)105-50-33-137-139-35-52(71(130)112-58)106-64(123)45(21-14-26-95-80(89)90)102-69(128)51-34-138-135-32-49(108-66(125)47(28-56(117)118)104-70(50)129)68(127)100-43(19-12-24-93-78(85)86)62(121)99-41(17-10-22-91-76(81)82)60(119)97-30-55(116)111-57(37(2)3)73(132)109-51/h7-9,15-16,37-39,41-53,57-59,114H,6,10-14,17-36H2,1-5H3,(H,96,120)(H,97,119)(H,98,115)(H,99,121)(H,100,127)(H,101,126)(H,102,128)(H,103,134)(H,104,129)(H,105,122)(H,106,123)(H,107,124)(H,108,125)(H,109,132)(H,110,133)(H,111,116)(H,112,130)(H,113,131)(H,117,118)(H4,81,82,91)(H4,83,84,92)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-,59-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.15E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibitor constant was measured against Liver phosphorylase a in rat


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236204
PNG
(CHEMBL4091315)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C102H145N39O19S6/c1-51(142)79-96(160)131-62(25-11-31-115-97(103)104)80(144)124-44-78(143)125-68(37-52-17-3-2-4-18-52)86(150)137-72-45-163-166-50-77(95(159)141-79)140-89(153)71(40-55-43-123-61-24-10-7-21-58(55)61)134-94(158)76-49-165-164-48-75(135-84(148)66(129-90(72)154)29-15-35-119-101(111)112)93(157)133-70(39-54-42-122-60-23-9-6-20-57(54)60)88(152)139-73-46-161-162-47-74(92(156)130-67(85(149)136-76)30-16-36-120-102(113)114)138-87(151)69(38-53-41-121-59-22-8-5-19-56(53)59)132-83(147)65(28-14-34-118-100(109)110)127-81(145)63(26-12-32-116-98(105)106)126-82(146)64(128-91(73)155)27-13-33-117-99(107)108/h2-10,17-24,41-43,51,62-77,79,121-123,142H,11-16,25-40,44-50H2,1H3,(H,124,144)(H,125,143)(H,126,146)(H,127,145)(H,128,155)(H,129,154)(H,130,156)(H,131,160)(H,132,147)(H,133,157)(H,134,158)(H,135,148)(H,136,149)(H,137,150)(H,138,151)(H,139,152)(H,140,153)(H,141,159)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236200
PNG
(CHEMBL4094836)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C80H131N33O21S6/c1-6-38(4)58-74(133)110-53-36-140-136-31-48(107-65(124)46(27-40-15-8-7-9-16-40)98-54(115)29-96-61(120)42(18-11-23-92-77(83)84)103-75(134)59(39(5)114)113-72(53)131)67(126)101-44(20-13-25-94-79(87)88)63(122)105-50-33-137-139-35-52(71(130)112-58)106-64(123)45(21-14-26-95-80(89)90)102-69(128)51-34-138-135-32-49(108-66(125)47(28-56(117)118)104-70(50)129)68(127)100-43(19-12-24-93-78(85)86)62(121)99-41(17-10-22-91-76(81)82)60(119)97-30-55(116)111-57(37(2)3)73(132)109-51/h7-9,15-16,37-39,41-53,57-59,114H,6,10-14,17-36H2,1-5H3,(H,96,120)(H,97,119)(H,98,115)(H,99,121)(H,100,127)(H,101,126)(H,102,128)(H,103,134)(H,104,129)(H,105,122)(H,106,123)(H,107,124)(H,108,125)(H,109,132)(H,110,133)(H,111,116)(H,112,130)(H,113,131)(H,117,118)(H4,81,82,91)(H4,83,84,92)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-,59-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.94E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236196
PNG
(CHEMBL4093314)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C81H132N30O21S6/c1-8-40(6)60-76(131)108-55-37-138-134-33-51(106-68(123)49(29-42-16-10-9-11-17-42)96-56(113)30-94-63(118)47(22-23-58(115)116)101-77(132)61(41(7)112)111-74(55)129)70(125)99-45(20-14-26-92-80(86)87)65(120)103-52-34-135-137-36-54(73(128)110-60)104-66(121)46(21-15-27-93-81(88)89)100-71(126)53-35-136-133-32-50(105-67(122)48(28-38(2)3)102-72(52)127)69(124)98-44(19-13-25-91-79(84)85)64(119)97-43(18-12-24-90-78(82)83)62(117)95-31-57(114)109-59(39(4)5)75(130)107-53/h9-11,16-17,38-41,43-55,59-61,112H,8,12-15,18-37H2,1-7H3,(H,94,118)(H,95,117)(H,96,113)(H,97,119)(H,98,124)(H,99,125)(H,100,126)(H,101,132)(H,102,127)(H,103,120)(H,104,121)(H,105,122)(H,106,123)(H,107,130)(H,108,131)(H,109,114)(H,110,128)(H,111,129)(H,115,116)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236210
PNG
(CHEMBL4078311)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N2
Show InChI InChI=1S/C83H139N33O19S6/c1-8-41(5)60-76(133)112-55-37-139-136-34-52(70(127)103-47(22-15-27-96-81(88)89)65(122)102-45(20-13-25-94-79(84)85)63(120)100-33-59(119)114-60)110-68(125)50(30-40(3)4)107-73(130)54-36-138-140-38-56(109-67(124)49(105-72(55)129)24-17-29-98-83(92)93)74(131)115-61(42(6)9-2)77(134)113-57-39-141-137-35-53(71(128)104-48(66(123)108-54)23-16-28-97-82(90)91)111-69(126)51(31-44-18-11-10-12-19-44)101-58(118)32-99-64(121)46(21-14-26-95-80(86)87)106-78(135)62(43(7)117)116-75(57)132/h10-12,18-19,40-43,45-57,60-62,117H,8-9,13-17,20-39H2,1-7H3,(H,99,121)(H,100,120)(H,101,118)(H,102,122)(H,103,127)(H,104,128)(H,105,129)(H,106,135)(H,107,130)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,133)(H,113,134)(H,114,119)(H,115,131)(H,116,132)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t41-,42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.86E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50236198
PNG
(CHEMBL4073105)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H137N33O19S6/c1-8-41(6)60-76(133)112-56-38-140-136-34-52(110-68(125)50(30-43-17-10-9-11-18-43)100-57(117)31-98-63(120)45(20-13-25-94-79(85)86)105-77(134)61(42(7)116)115-74(56)131)70(127)103-47(22-15-27-96-81(89)90)65(122)107-53-35-137-139-37-55(73(130)114-60)108-66(123)48(23-16-28-97-82(91)92)104-71(128)54-36-138-135-33-51(109-67(124)49(29-39(2)3)106-72(53)129)69(126)102-46(21-14-26-95-80(87)88)64(121)101-44(19-12-24-93-78(83)84)62(119)99-32-58(118)113-59(40(4)5)75(132)111-54/h9-11,17-18,39-42,44-56,59-61,116H,8,12-16,19-38H2,1-7H3,(H,98,120)(H,99,119)(H,100,117)(H,101,121)(H,102,126)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,132)(H,112,133)(H,113,118)(H,114,130)(H,115,131)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4.45E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mi...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236195
PNG
(CHEMBL4077628)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C80H130N30O21S6/c1-8-39(6)59-75(130)107-54-36-137-134-33-51(104-66(121)47(27-41-16-10-9-11-17-41)95-55(112)29-93-62(117)43(19-13-23-90-78(83)84)99-76(131)60(40(7)111)110-73(54)128)71(126)101-48(28-57(114)115)67(122)105-50-32-133-136-35-53(72(127)109-59)102-64(119)45(21-15-25-92-80(87)88)98-69(124)52-34-135-132-31-49(103-65(120)46(26-37(2)3)100-70(50)125)68(123)97-44(20-14-24-91-79(85)86)63(118)96-42(18-12-22-89-77(81)82)61(116)94-30-56(113)108-58(38(4)5)74(129)106-52/h9-11,16-17,37-40,42-54,58-60,111H,8,12-15,18-36H2,1-7H3,(H,93,117)(H,94,116)(H,95,112)(H,96,118)(H,97,123)(H,98,124)(H,99,131)(H,100,125)(H,101,126)(H,102,119)(H,103,120)(H,104,121)(H,105,122)(H,106,129)(H,107,130)(H,108,113)(H,109,127)(H,110,128)(H,114,115)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t39-,40+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236207
PNG
(CHEMBL4099970)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(C)C
Show InChI InChI=1S/C83H145N33O23S/c1-9-42(7)61-77(138)112-56(38-120)74(135)116-62(43(8)121)78(139)107-47(22-15-27-95-80(86)87)64(125)99-33-58(122)101-52(32-44-19-12-11-13-20-44)70(131)110-53(35-117)71(132)105-50(25-18-30-98-83(92)93)68(129)109-54(36-118)73(134)108-51(31-40(3)4)69(130)113-57(39-140)75(136)106-49(24-17-29-97-82(90)91)67(128)103-46(21-14-26-94-79(84)85)63(124)100-34-59(123)114-60(41(5)6)76(137)111-55(37-119)72(133)104-48(23-16-28-96-81(88)89)66(127)102-45(10-2)65(126)115-61/h11-13,19-20,40-43,45-57,60-62,117-121,140H,9-10,14-18,21-39H2,1-8H3,(H,99,125)(H,100,124)(H,101,122)(H,102,127)(H,103,128)(H,104,133)(H,105,132)(H,106,136)(H,107,139)(H,108,134)(H,109,129)(H,110,131)(H,111,137)(H,112,138)(H,113,130)(H,114,123)(H,115,126)(H,116,135)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%