Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50002124 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) | BDBM50453861
(CHEMBL4207547)Show SMILES [H][C@](NC(=O)[C@H](CS)NC(=O)[C@@]([H])(NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)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](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C82H145N33O20S6/c1-8-41(6)60(75(132)112-56(38-141)73(130)115-61(42(7)116)76(133)105-48(77(134)135)23-16-28-98-82(92)93)114-72(129)55(37-140)108-65(122)47(22-15-27-97-81(90)91)104-70(127)54(36-139)111-74(131)59(40(4)5)113-58(118)32-99-62(119)44(19-12-24-94-78(84)85)101-63(120)45(20-13-25-95-79(86)87)102-68(125)51(33-136)109-66(123)49(29-39(2)3)106-71(128)53(35-138)107-64(121)46(21-14-26-96-80(88)89)103-69(126)52(34-137)110-67(124)50(100-57(117)31-83)30-43-17-10-9-11-18-43/h9-11,17-18,39-42,44-56,59-61,116,136-141H,8,12-16,19-38,83H2,1-7H3,(H,99,119)(H,100,117)(H,101,120)(H,102,125)(H,103,126)(H,104,127)(H,105,133)(H,106,128)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,131)(H,112,132)(H,113,118)(H,114,129)(H,115,130)(H,134,135)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/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 
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 406 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Southern California
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for... |
Bioorg Med Chem 26: 1212-1219 (2018)
Article DOI: 10.1016/j.bmc.2017.09.002
BindingDB Entry DOI: 10.7270/Q2HD7Z7S |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50453864
(CHEMBL4210172)Show SMILES [H][C@](NC(=O)[C@H](CS)NC(=O)[C@@]([H])(NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C87H132N28O22S6/c1-4-43(2)67(81(133)111-62(41-142)79(131)114-68(44(3)117)82(134)104-53(84(136)137)20-12-28-97-87(93)94)113-78(130)61(40-141)109-73(125)56(32-47-34-98-50-17-9-8-16-49(47)50)106-75(127)58(37-138)101-66(120)35-99-69(121)54(31-46-22-24-48(118)25-23-46)105-70(122)51(18-10-26-95-85(89)90)102-74(126)57(36-116)107-77(129)60(39-140)110-80(132)64-21-13-29-115(64)83(135)63(42-143)112-71(123)52(19-11-27-96-86(91)92)103-76(128)59(38-139)108-72(124)55(100-65(119)33-88)30-45-14-6-5-7-15-45/h5-9,14-17,22-25,34,43-44,51-64,67-68,98,116-118,138-143H,4,10-13,18-21,26-33,35-42,88H2,1-3H3,(H,99,121)(H,100,119)(H,101,120)(H,102,126)(H,103,128)(H,104,134)(H,105,122)(H,106,127)(H,107,129)(H,108,124)(H,109,125)(H,110,132)(H,111,133)(H,112,123)(H,113,130)(H,114,131)(H,136,137)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t43-,44+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 971 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Southern California
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for... |
Bioorg Med Chem 26: 1212-1219 (2018)
Article DOI: 10.1016/j.bmc.2017.09.002
BindingDB Entry DOI: 10.7270/Q2HD7Z7S |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50453865
(CHEMBL4210673)Show SMILES [H][C@](NC(=O)[C@H](CS)NC(=O)[C@@]([H])(NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C79H133N29O20S6/c1-9-39(6)59(74(125)105-55(35-134)72(123)108-60(41(8)109)75(126)97-46(76(127)128)20-15-23-90-79(85)86)107-71(122)54(34-133)102-64(115)45(19-14-22-89-78(83)84)96-69(120)53(33-132)104-73(124)58(38(4)5)106-57(111)29-91-62(113)49(26-43-28-87-36-92-43)99-65(116)47(24-37(2)3)98-70(121)51(31-130)100-61(112)40(7)93-67(118)50(30-129)101-63(114)44(18-13-21-88-77(81)82)95-68(119)52(32-131)103-66(117)48(94-56(110)27-80)25-42-16-11-10-12-17-42/h10-12,16-17,28,36-41,44-55,58-60,109,129-134H,9,13-15,18-27,29-35,80H2,1-8H3,(H,87,92)(H,91,113)(H,93,118)(H,94,110)(H,95,119)(H,96,120)(H,97,126)(H,98,121)(H,99,116)(H,100,112)(H,101,114)(H,102,115)(H,103,117)(H,104,124)(H,105,125)(H,106,111)(H,107,122)(H,108,123)(H,127,128)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t39-,40-,41+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 971 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Southern California
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for... |
Bioorg Med Chem 26: 1212-1219 (2018)
Article DOI: 10.1016/j.bmc.2017.09.002
BindingDB Entry DOI: 10.7270/Q2HD7Z7S |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50453862
(CHEMBL4205807)Show SMILES [H][C@](NC(=O)[C@H](CS)NC(=O)[C@@]([H])(NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C78H125N27O24S6/c1-4-37(2)58(73(126)103-54(36-135)72(125)105-59(38(3)108)74(127)93-43(75(128)129)20-13-23-88-78(84)85)104-71(124)53(35-134)101-65(118)46(26-57(111)112)95-70(123)52(34-133)102-67(120)48(30-107)97-66(119)47(29-106)96-61(114)41(18-11-21-86-76(80)81)90-56(110)28-89-60(113)49(31-130)98-64(117)45(25-40-16-9-6-10-17-40)94-69(122)51(33-132)99-62(115)42(19-12-22-87-77(82)83)92-68(121)50(32-131)100-63(116)44(91-55(109)27-79)24-39-14-7-5-8-15-39/h5-10,14-17,37-38,41-54,58-59,106-108,130-135H,4,11-13,18-36,79H2,1-3H3,(H,89,113)(H,90,110)(H,91,109)(H,92,121)(H,93,127)(H,94,122)(H,95,123)(H,96,114)(H,97,119)(H,98,117)(H,99,115)(H,100,116)(H,101,118)(H,102,120)(H,103,126)(H,104,124)(H,105,125)(H,111,112)(H,128,129)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Southern California
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for... |
Bioorg Med Chem 26: 1212-1219 (2018)
Article DOI: 10.1016/j.bmc.2017.09.002
BindingDB Entry DOI: 10.7270/Q2HD7Z7S |
More data for this
Ligand-Target Pair | |
Lethal factor
(Bacillus anthracis) | BDBM50453863
(CHEMBL4213097)Show SMILES [H][C@](NC(=O)[C@H](CS)NC(=O)[C@@]([H])(NC(=O)[C@H](CS)NC(=O)[C@@]([H])(NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C76H123N27O25S6/c1-6-33(2)55(71(124)99-51(31-134)70(123)102-56(35(4)105)72(125)91-41(74(127)128)15-11-19-85-76(81)82)101-68(121)50(30-133)100-73(126)57(36(5)106)103-69(122)49(29-132)98-62(115)43(21-38-24-83-32-86-38)92-60(113)40(16-17-54(109)110)90-64(117)45(25-104)94-58(111)34(3)87-65(118)46(26-129)96-63(116)44(22-52(78)107)93-67(120)48(28-131)95-59(112)39(14-10-18-84-75(79)80)89-66(119)47(27-130)97-61(114)42(88-53(108)23-77)20-37-12-8-7-9-13-37/h7-9,12-13,24,32-36,39-51,55-57,104-106,129-134H,6,10-11,14-23,25-31,77H2,1-5H3,(H2,78,107)(H,83,86)(H,87,118)(H,88,108)(H,89,119)(H,90,117)(H,91,125)(H,92,113)(H,93,120)(H,94,111)(H,95,112)(H,96,116)(H,97,114)(H,98,115)(H,99,124)(H,100,126)(H,101,121)(H,102,123)(H,103,122)(H,109,110)(H,127,128)(H4,79,80,84)(H4,81,82,85)/t33-,34-,35+,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
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 |
University of Southern California
Curated by ChEMBL
| Assay Description
Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for... |
Bioorg Med Chem 26: 1212-1219 (2018)
Article DOI: 10.1016/j.bmc.2017.09.002
BindingDB Entry DOI: 10.7270/Q2HD7Z7S |
More data for this
Ligand-Target Pair | |
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