Found 35 hits with Last Name = 'aboye' and Initial = 't' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Lethal factor
(Bacillus anthracis) | BDBM50236202
(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 |r| 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
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236198
(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 |r| 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
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 365 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236202
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236205
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236202
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236194
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236206
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 83 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236208
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236204
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236197
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 125 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236205
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 175 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236205
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 197 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236199
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 205 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236193
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 221 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236202
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236204
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236209
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 262 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236198
(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 |r| 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
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236203
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 558 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236197
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 672 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236201
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 714 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236208
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236209
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 870 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236193
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 950 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236210
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.04E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236198
(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 |r| 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
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236201
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.13E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236200
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236204
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236200
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.94E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236196
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236210
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.86E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50236198
(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 |r| 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
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.45E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236195
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.40E+3 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50236207
(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 |r| 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
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05 |
More data for this
Ligand-Target Pair | |
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