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Compile Data Set for Download or QSAR

Found 154 hits with Last Name = 'herrera' and Initial = 'f'   
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
Genome polyprotein


(Human rhinovirus B)		BDBM50112584
PNG
(2-(2-{2-[2-(2-{2-[2-(2-Amino-3-methyl-pentanoylami...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CN[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O)Cc1ccccc1
Show InChI InChI=1S/C50H80N8O8S/c1-11-30(5)40(51)46(61)55-38(25-26-67-10)44(59)56-39(28-36-23-19-16-20-24-36)45(60)54-37(27-35-21-17-15-18-22-35)29-52-41(31(6)12-2)47(62)57-43(33(8)14-4)49(64)58-42(32(7)13-3)48(63)53-34(9)50(65)66/h15-24,30-34,37-43,52H,11-14,25-29,51H2,1-10H3,(H,53,63)(H,54,60)(H,55,61)(H,56,59)(H,57,62)(H,58,64)(H,65,66)/t30-,31-,32-,33-,34-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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 50n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370072
PNG
(CHEMBL1790422)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)Cc1ccccc1
Show InChI InChI=1S/C59H80N8O11S/c1-5-36(2)52(67-53(71)37(3)62-54(72)47(60)31-39-14-10-7-11-15-39)58(76)63-43(30-38-12-8-6-9-13-38)35-61-49(32-40-16-22-44(68)23-17-40)56(74)64-48(28-29-79-4)55(73)65-50(33-41-18-24-45(69)25-19-41)57(75)66-51(59(77)78)34-42-20-26-46(70)27-21-42/h6,8-9,12-13,16-27,36-37,39,43,47-52,61,68-70H,5,7,10-11,14-15,28-35,60H2,1-4H3,(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,75)(H,67,71)(H,77,78)/t36-,37+,43+,47+,48+,49+,50+,51+,52+/m1/s1
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 100n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112580
PNG
(CHEMBL268148 | PWGF(CH2NH)WWFW)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1
Show InChI InChI=1S/C69H72N12O8/c82-63(41-76-64(83)60(79-65(84)57-28-15-29-70-57)33-45-37-72-54-25-12-8-21-50(45)54)77-48(30-42-16-3-1-4-17-42)40-75-58(32-44-36-71-53-24-11-7-20-49(44)53)66(85)80-61(34-46-38-73-55-26-13-9-22-51(46)55)68(87)78-59(31-43-18-5-2-6-19-43)67(86)81-62(69(88)89)35-47-39-74-56-27-14-10-23-52(47)56/h1-14,16-27,36-39,48,57-62,70-75H,15,28-35,40-41H2,(H,76,83)(H,77,82)(H,78,87)(H,79,84)(H,80,85)(H,81,86)(H,88,89)/t48-,57+,58-,59-,60-,61-,62-/m0/s1
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 200n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112597
PNG
(2-{2-[2-(2-{2-[2-[2-(2-Amino-3-carboxy-propionylam...)
Show SMILES CC(C)C[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C46H72N12O12/c1-24(2)16-33(42(65)56-34(17-25(3)4)44(67)58-39(26(5)6)45(68)55-32(46(69)70)13-15-37(49)60)51-22-29(18-27-10-8-7-9-11-27)53-43(66)35(19-28-21-50-23-52-28)57-41(64)31(12-14-36(48)59)54-40(63)30(47)20-38(61)62/h7-11,21,23-26,29-35,39,51H,12-20,22,47H2,1-6H3,(H2,48,59)(H2,49,60)(H,50,52)(H,53,66)(H,54,63)(H,55,68)(H,56,65)(H,57,64)(H,58,67)(H,61,62)(H,69,70)/t29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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 500n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112581
PNG
(6-Amino-2-(2-{2-[2-(6-amino-2-{2-[6-amino-2-(2-ami...)
Show SMILES C[C@H](NC[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C45H77N11O10/c1-29(40(60)55-36(24-30-14-4-2-5-15-30)42(62)51-28-38(57)53-35(45(65)66)20-10-13-23-48)50-27-32(18-8-11-21-46)52-44(64)37(25-31-16-6-3-7-17-31)56-43(63)34(19-9-12-22-47)54-41(61)33(49)26-39(58)59/h3,6-7,16-17,29-30,32-37,50H,2,4-5,8-15,18-28,46-49H2,1H3,(H,51,62)(H,52,64)(H,53,57)(H,54,61)(H,55,60)(H,56,63)(H,58,59)(H,65,66)/t29-,32-,33-,34-,35-,36-,37-/m0/s1
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 600n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112596
PNG
(6-Amino-2-{2-[2-(2-{2-[2-[6-amino-2-(2-amino-3-car...)
Show SMILES CC(C)C[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C48H80N12O10/c1-28(2)20-37(44(65)58-38(21-29(3)4)46(67)60-41(30(5)6)47(68)57-36(48(69)70)17-11-13-19-50)53-26-33(22-31-14-8-7-9-15-31)55-45(66)39(23-32-25-52-27-54-32)59-43(64)35(16-10-12-18-49)56-42(63)34(51)24-40(61)62/h7-9,14-15,25,27-30,33-39,41,53H,10-13,16-24,26,49-51H2,1-6H3,(H,52,54)(H,55,66)(H,56,63)(H,57,68)(H,58,65)(H,59,64)(H,60,67)(H,61,62)(H,69,70)/t33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112594
PNG
(CHEMBL266692 | ChaALF(CH2NH)YMYY)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C59H80N8O11S/c1-36(2)29-50(65-53(71)37(3)62-54(72)47(60)31-39-13-9-6-10-14-39)57(75)63-43(30-38-11-7-5-8-12-38)35-61-49(32-40-15-21-44(68)22-16-40)56(74)64-48(27-28-79-4)55(73)66-51(33-41-17-23-45(69)24-18-41)58(76)67-52(59(77)78)34-42-19-25-46(70)26-20-42/h5,7-8,11-12,15-26,36-37,39,43,47-52,61,68-70H,6,9-10,13-14,27-35,60H2,1-4H3,(H,62,72)(H,63,75)(H,64,74)(H,65,71)(H,66,73)(H,67,76)(H,77,78)/t37-,43-,47-,48-,49-,50-,51-,52-/m0/s1
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 1.10E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112583
PNG
(1-{2-[2-[2-(6-Amino-2-{2-[2-(2-amino-3-methyl-pent...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C41H67N9O11/c1-6-24(4)35(43)39(58)49-31(20-34(53)54)36(55)45-22-33(52)47-27(10-7-8-16-42)21-44-29(18-23(2)3)37(56)48-30(19-26-12-14-28(51)15-13-26)38(57)46-25(5)40(59)50-17-9-11-32(50)41(60)61/h12-15,23-25,27,29-32,35,44,51H,6-11,16-22,42-43H2,1-5H3,(H,45,55)(H,46,57)(H,47,52)(H,48,56)(H,49,58)(H,53,54)(H,60,61)/t24-,25-,27-,29-,30-,31-,32-,35-/m0/s1
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 5.30E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112579
PNG
(6-Amino-2-(2-{2-[2-(6-amino-2-{2-[2-(2-amino-3-cyc...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CCCCN)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C58H99N11O9/c1-3-38(2)51(57(76)65-45(58(77)78)29-17-19-31-60)69-56(75)49(36-50(62)70)68-53(72)46(33-40-22-10-5-11-23-40)63-37-43(28-16-18-30-59)64-54(73)47(34-41-24-12-6-13-25-41)67-55(74)48(35-42-26-14-7-15-27-42)66-52(71)44(61)32-39-20-8-4-9-21-39/h5,10-11,22-23,38-39,41-49,51,63H,3-4,6-9,12-21,24-37,59-61H2,1-2H3,(H2,62,70)(H,64,73)(H,65,76)(H,66,71)(H,67,74)(H,68,72)(H,69,75)(H,77,78)/t38-,43-,44-,45-,46-,47-,48-,49-,51-/m0/s1
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 6.30E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112591
PNG
(2-(2-{2-[2-(2-{2-[2-(2-Amino-4-methylsulfanyl-buty...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C50H78N12O9S/c1-8-28(3)40(47(68)61-41(29(4)9-2)48(69)62-42(31(6)63)49(70)71)60-43(64)30(5)55-27-34(24-32-16-11-10-12-17-32)57-45(66)38(20-15-22-54-50(52)53)58-46(67)39(59-44(65)36(51)21-23-72-7)25-33-26-56-37-19-14-13-18-35(33)37/h10-14,16-19,26,28-31,34,36,38-42,55-56,63H,8-9,15,20-25,27,51H2,1-7H3,(H,57,66)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,62,69)(H,70,71)(H4,52,53,54)/t28-,29-,30-,31+,34-,36-,38-,39-,40-,41-,42-/m0/s1
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 6.50E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112585
PNG
(2-[3-Cyclohexyl-2-(2-{2-[2-(3-(3H-imidazol-4-yl)-2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C54H78N10O8/c1-5-35(4)47(52(69)61-43(29-38-21-13-8-14-22-38)50(67)62-46(34(2)3)54(71)72)63-48(65)42(28-37-19-11-7-12-20-37)57-32-40(27-36-17-9-6-10-18-36)59-49(66)44(30-39-31-55-33-58-39)60-51(68)45-24-16-26-64(45)53(70)41-23-15-25-56-41/h6-7,9-12,17-20,31,33-35,38,40-47,56-57H,5,8,13-16,21-30,32H2,1-4H3,(H,55,58)(H,59,66)(H,60,68)(H,61,69)(H,62,67)(H,63,65)(H,71,72)/t35-,40-,41+,42-,43-,44-,45-,46-,47-/m0/s1
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 6.60E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112582
PNG
(6-Amino-2-[2-(2-{2-[2-(2-{6-amino-2-[(pyrrolidine-...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1)C(O)=O
Show InChI InChI=1S/C48H76N14O10/c49-21-9-7-18-34(58-41(65)33-20-12-23-54-33)42(66)60-36(25-30-13-3-1-4-14-30)43(67)57-32(17-11-24-55-48(52)53)28-56-39(29-63)46(70)61-37(26-31-15-5-2-6-16-31)44(68)62-38(27-40(51)64)45(69)59-35(47(71)72)19-8-10-22-50/h1-6,13-16,32-39,54,56,63H,7-12,17-29,49-50H2,(H2,51,64)(H,57,67)(H,58,65)(H,59,69)(H,60,66)(H,61,70)(H,62,68)(H,71,72)(H4,52,53,55)/t32-,33+,34-,35-,36-,37-,38-,39-/m0/s1
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 8.80E+3n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370073
PNG
(CHEMBL1790421)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Show InChI InChI=1S/C48H78N8O12S/c1-4-29(2)41(48(67)68)56-43(62)35(20-21-69-3)52-46(65)39(28-58)55-44(63)36(23-31-16-10-6-11-17-31)50-26-33(22-30-14-8-5-9-15-30)51-45(64)37(24-32-18-12-7-13-19-32)53-47(66)38(27-57)54-42(61)34(49)25-40(59)60/h5,8-9,14-15,29,31-39,41,50,57-58H,4,6-7,10-13,16-28,49H2,1-3H3,(H,51,64)(H,52,65)(H,53,66)(H,54,61)(H,55,63)(H,56,62)(H,59,60)(H,67,68)/t29-,33+,34+,35+,36+,37+,38+,39+,41+/m1/s1
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 1.01E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370068
PNG
(CHEMBL1790423)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C49H76N8O7/c1-5-33(4)43(47(61)54-40(49(63)64)30-36-22-13-8-14-23-36)56-44(58)39(29-35-20-11-7-12-21-35)52-31-37(28-34-18-9-6-10-19-34)53-46(60)42(32(2)3)55-45(59)41-25-17-27-57(41)48(62)38(51)24-15-16-26-50/h6-7,9-12,18-21,32-33,36-43,52H,5,8,13-17,22-31,50-51H2,1-4H3,(H,53,60)(H,54,61)(H,55,59)(H,56,58)(H,63,64)/t33-,37+,38+,39+,40+,41?,42+,43+/m1/s1
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 1.30E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370070
PNG
(CHEMBL1790419)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C44H76N10O10/c1-7-28(6)38(43(62)53-37(27(4)5)42(61)52-33(44(63)64)18-12-14-20-46)54-41(60)34(21-26(2)3)48-24-30(22-29-15-9-8-10-16-29)50-35(55)25-49-40(59)32(17-11-13-19-45)51-39(58)31(47)23-36(56)57/h8-10,15-16,26-28,30-34,37-38,48H,7,11-14,17-25,45-47H2,1-6H3,(H,49,59)(H,50,55)(H,51,58)(H,52,61)(H,53,62)(H,54,60)(H,56,57)(H,63,64)/t28-,30+,31+,32+,33+,34+,37+,38+/m1/s1
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 1.86E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370074
PNG
(CHEMBL1790420)
Show SMILES CC[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C48H80N12O10/c1-7-29(5)40(46(67)60-41(30(6)8-2)47(68)59-39(28(3)4)45(66)57-36(48(69)70)19-13-15-21-50)53-26-33(22-31-16-10-9-11-17-31)55-44(65)37(23-32-25-52-27-54-32)58-43(64)35(18-12-14-20-49)56-42(63)34(51)24-38(61)62/h9-11,16-17,25,27-30,33-37,39-41,53H,7-8,12-15,18-24,26,49-51H2,1-6H3,(H,52,54)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H,59,68)(H,60,67)(H,61,62)(H,69,70)/t29-,30-,33+,34+,35+,36+,37+,39+,40+,41+/m1/s1
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 2.00E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370069
PNG
(CHEMBL1790418)
Show SMILES CC[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C46H72N12O12/c1-7-25(5)38(44(67)58-39(26(6)8-2)45(68)57-37(24(3)4)43(66)55-32(46(69)70)15-17-35(49)60)51-22-29(18-27-12-10-9-11-13-27)53-42(65)33(19-28-21-50-23-52-28)56-41(64)31(14-16-34(48)59)54-40(63)30(47)20-36(61)62/h9-13,21,23-26,29-33,37-39,51H,7-8,14-20,22,47H2,1-6H3,(H2,48,59)(H2,49,60)(H,50,52)(H,53,65)(H,54,63)(H,55,66)(H,56,64)(H,57,68)(H,58,67)(H,61,62)(H,69,70)/t25-,26-,29+,30+,31+,32+,33+,37+,38+,39+/m1/s1
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 3.00E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112592
PNG
(6-Amino-2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-ami...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C45H77N11O10/c1-29(40(60)56-37(25-31-16-6-3-7-17-31)42(62)51-28-38(57)53-36(45(65)66)20-10-13-23-48)50-27-32(24-30-14-4-2-5-15-30)52-43(63)34(18-8-11-21-46)55-44(64)35(19-9-12-22-47)54-41(61)33(49)26-39(58)59/h2,4-5,14-15,29,31-37,50H,3,6-13,16-28,46-49H2,1H3,(H,51,62)(H,52,63)(H,53,57)(H,54,61)(H,55,64)(H,56,60)(H,58,59)(H,65,66)/t29-,32-,33-,34-,35-,36-,37-/m0/s1
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 3.11E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112587
PNG
(2-(2-{2-[2-[2-[2-[2-(2-Amino-propionylamino)-3-met...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C51H66N10O10/c1-8-27(4)43(61-44(63)28(5)52)50(69)59-41(23-33-25-54-38-16-12-10-14-36(33)38)49(68)57-39(21-31-17-19-34(62)20-18-31)48(67)58-40(22-32-24-53-37-15-11-9-13-35(32)37)47(66)56-29(6)45(64)55-30(7)46(65)60-42(26(2)3)51(70)71/h9-20,24-30,39-43,53-54,62H,8,21-23,52H2,1-7H3,(H,55,64)(H,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,65)(H,61,63)(H,70,71)/t27-,28-,29-,30-,39-,40-,41-,42-,43-/m0/s1
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 4.47E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50370071
PNG
(CHEMBL1790424)
Show SMILES CC[C@@H](C)[C@H](N)C(=O)N[C@@H]([C@H](C)O)C(=O)NCC(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O)Cc1ccccc1
Show InChI InChI=1S/C44H68N8O10/c1-9-25(5)35(45)40(57)52-38(28(8)53)41(58)47-23-34(55)49-31(20-29-14-12-11-13-15-29)22-46-33(21-30-16-18-32(54)19-17-30)39(56)51-37(26(6)10-2)43(60)50-36(24(3)4)42(59)48-27(7)44(61)62/h11-19,24-28,31,33,35-38,46,53-54H,9-10,20-23,45H2,1-8H3,(H,47,58)(H,48,59)(H,49,55)(H,50,60)(H,51,56)(H,52,57)(H,61,62)/t25-,26-,27+,28+,31+,33+,35+,36+,37+,38+/m1/s1
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 5.33E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259706
PNG
(CHEMBL2313314)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C12H10N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
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 6.10E+4n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259707
PNG
(CHEMBL4091464)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C19H16N2O4/c22-19(17-11-12-18(25-17)21(23)24)20(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2
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 6.80E+4n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112588
PNG
(2-[2-{2-[2-(2-{2-[2-(2-Amino-3-methyl-butyrylamino...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C44H77N13O10/c1-7-26(6)37(42(65)55-32(18-29-20-48-23-52-29)40(63)56-33(43(66)67)19-35(59)60)57-39(62)30(16-24(2)3)50-21-28(14-11-15-49-44(46)47)53-34(58)22-51-38(61)31(17-27-12-9-8-10-13-27)54-41(64)36(45)25(4)5/h20,23-28,30-33,36-37,50H,7-19,21-22,45H2,1-6H3,(H,48,52)(H,51,61)(H,53,58)(H,54,64)(H,55,65)(H,56,63)(H,57,62)(H,59,60)(H,66,67)(H4,46,47,49)/t26-,28-,30-,31-,32-,33-,36-,37-/m0/s1
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 7.16E+4n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50112578
PNG
(2-(2-{2-[2-(6-Amino-2-{2-[2-(2-amino-3-methyl-pent...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C43H81N9O10/c1-10-24(5)32(45)39(57)49-33(23(3)4)40(58)51-35(27(8)53)42(60)47-30(19-15-16-20-44)22-46-26(7)37(55)50-34(25(6)11-2)41(59)48-31(21-29-17-13-12-14-18-29)38(56)52-36(28(9)54)43(61)62/h23-36,46,53-54H,10-22,44-45H2,1-9H3,(H,47,60)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,56)(H,61,62)/t24-,25-,26-,27+,28+,30-,31-,32-,33-,34-,35-,36-/m0/s1
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 1.00E+5n/an/an/an/an/an/an/an/a



Carlsberg Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay

J Med Chem 45: 1971-82 (2002)


BindingDB Entry DOI: 10.7270/Q29887QH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259704
PNG
(CHEMBL4066587)
Show SMILES CN(C)CCCNC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C10H15N3O4/c1-12(2)7-3-6-11-10(14)8-4-5-9(17-8)13(15)16/h4-5H,3,6-7H2,1-2H3,(H,11,14)
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 1.18E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259705
PNG
(CHEMBL4088638)
Show SMILES CCN(CC)CCCNC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C12H19N3O4/c1-3-14(4-2)9-5-8-13-12(16)10-6-7-11(19-10)15(17)18/h6-7H,3-5,8-9H2,1-2H3,(H,13,16)
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 1.28E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259703
PNG
(CHEMBL4084206)
Show SMILES CN(C)CCNC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C9H13N3O4/c1-11(2)6-5-10-9(13)7-3-4-8(16-7)12(14)15/h3-4H,5-6H2,1-2H3,(H,10,13)
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 1.36E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259702
PNG
(CHEMBL4079787)
Show SMILES CCCN(CCC)C(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C11H16N2O4/c1-3-7-12(8-4-2)11(14)9-5-6-10(17-9)13(15)16/h5-6H,3-4,7-8H2,1-2H3
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 1.83E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259710
PNG
(CHEMBL4071417)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C9H10N2O4/c12-9(10-5-1-2-6-10)7-3-4-8(15-7)11(13)14/h3-4H,1-2,5-6H2
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 1.87E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259708
PNG
(BAY-2502 | BAY-A2502 | BAYER-2502 | CHEBI:7566 | D...)
Show SMILES CC1CS(=O)(=O)CCN1\N=C\c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
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 2.45E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259698
PNG
(CHEMBL4092991)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)N1CCCCC1
Show InChI InChI=1S/C10H12N2O4/c13-10(11-6-2-1-3-7-11)8-4-5-9(16-8)12(14)15/h4-5H,1-3,6-7H2
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 2.82E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259709
PNG
(CHEMBL4061646)
Show SMILES CC(C)(C)NC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4/c1-9(2,3)10-8(12)6-4-5-7(15-6)11(13)14/h4-5H,1-3H3,(H,10,12)
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 3.13E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259700
PNG
(CHEMBL4064356)
Show SMILES CCCCNC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4/c1-2-3-6-10-9(12)7-4-5-8(15-7)11(13)14/h4-5H,2-3,6H2,1H3,(H,10,12)
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 3.15E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259699
PNG
(CHEMBL4079946)
Show SMILES CCCNC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C8H10N2O4/c1-2-5-9-8(11)6-3-4-7(14-6)10(12)13/h3-4H,2,5H2,1H3,(H,9,11)
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 3.36E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259711
PNG
(CHEMBL4092070)
Show SMILES CC(C)NC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C8H10N2O4/c1-5(2)9-8(11)6-3-4-7(14-6)10(12)13/h3-5H,1-2H3,(H,9,11)
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 4.14E+5n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50259701
PNG
(CHEMBL4103302)
Show SMILES CCC(C)NC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4/c1-3-6(2)10-9(12)7-4-5-8(15-7)11(13)14/h4-6H,3H2,1-2H3,(H,10,12)
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 1.18E+6n/an/an/an/an/an/an/an/a



Universidad Nacional del Litoral

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method

Eur J Med Chem 125: 1088-1097 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.055
BindingDB Entry DOI: 10.7270/Q2TM7DKH
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240227
PNG
(CHEMBL4084391)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c1cncc(c1)-c1cnn(C)c1
Show InChI InChI=1S/C25H20F3N5O2/c1-15-6-7-21(31-23(34)16-4-3-5-20(9-16)25(26,27)28)10-22(15)32-24(35)18-8-17(11-29-12-18)19-13-30-33(2)14-19/h3-14H,1-2H3,(H,31,34)(H,32,35)
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n/an/a 0.5n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240209
PNG
(CHEMBL4068526)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cccc(c3)-c3cn[nH]c3)c2)CC1
Show InChI InChI=1S/C31H31F3N6O2/c1-20-6-9-26(16-28(20)38-30(42)22-5-3-4-21(14-22)25-17-35-36-18-25)37-29(41)23-7-8-24(27(15-23)31(32,33)34)19-40-12-10-39(2)11-13-40/h3-9,14-18H,10-13,19H2,1-2H3,(H,35,36)(H,37,41)(H,38,42)
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n/an/a<0.5n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic...

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240213
PNG
(CHEMBL4085366)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c1cncc(c1)-c1cnn(C)c1
Show InChI InChI=1S/C24H19F3N6O2/c1-14-21(32-23(35)17-6-16(9-28-10-17)18-11-30-33(2)13-18)8-20(12-29-14)31-22(34)15-4-3-5-19(7-15)24(25,26)27/h3-13H,1-2H3,(H,31,34)(H,32,35)
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n/an/a 0.900n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic...

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240224
PNG
(CHEMBL4095856)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cccc(c3)-c3cnn(C)c3)c2)CC1
Show InChI InChI=1S/C32H33F3N6O2/c1-21-7-10-27(17-29(21)38-31(43)23-6-4-5-22(15-23)26-18-36-40(3)19-26)37-30(42)24-8-9-25(28(16-24)32(33,34)35)20-41-13-11-39(2)12-14-41/h4-10,15-19H,11-14,20H2,1-3H3,(H,37,42)(H,38,43)
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n/an/a 1n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic...

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240216
PNG
(CHEMBL4074076)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(c2)C(F)(F)F)cc1NC(=O)c1cccc(c1)-c1cnn(C)c1
Show InChI InChI=1S/C31H31F3N6O2/c1-20-6-9-26(16-28(20)38-30(42)22-5-3-4-21(14-22)25-17-36-39(2)18-25)37-29(41)23-7-8-24(27(15-23)31(32,33)34)19-40-12-10-35-11-13-40/h3-9,14-18,35H,10-13,19H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 1.70n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic...

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240226
PNG
(CHEMBL4065459)
Show SMILES CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)ccn1 |r|
Show InChI InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405407
PNG
(CHEMBL5285361)
Show SMILES COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(c[nH]3)C(C)=O)cc2)cc1OC
Show InChI InChI=1S/C25H31N3O5/c1-17(29)22-15-27-25(28-22)13-18-4-7-21(8-5-18)33-16-20(30)14-26-11-10-19-6-9-23(31-2)24(12-19)32-3/h4-9,12,15,20,26,30H,10-11,13-14,16H2,1-3H3,(H,27,28)/t20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405402
PNG
(CHEMBL5267945)
Show SMILES COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC
Show InChI InChI=1S/C24H31N3O5/c1-29-22-8-5-18(13-23(22)30-2)9-10-25-14-20(28)16-32-21-6-3-19(4-7-21)15-31-17-24-26-11-12-27-24/h3-8,11-13,20,25,28H,9-10,14-17H2,1-2H3,(H,26,27)
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TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240218
PNG
(CHEMBL4059858)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cccc(c3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C33H32F3N5O2/c1-22-8-11-28(19-30(22)39-32(43)24-6-3-5-23(17-24)26-7-4-12-37-20-26)38-31(42)25-9-10-27(29(18-25)33(34,35)36)21-41-15-13-40(2)14-16-41/h3-12,17-20H,13-16,21H2,1-2H3,(H,38,42)(H,39,43)
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n/an/a 4n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic...

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405385
PNG
(CHEMBL5285746)
Show SMILES CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2[nH]ccc2c1
Show InChI InChI=1S/C21H25N3O2/c1-14(7-8-15-5-3-2-4-6-15)24-13-19(25)17-11-16-9-10-23-20(16)18(12-17)21(22)26/h2-6,9-12,14,19,23-25H,7-8,13H2,1H3,(H2,22,26)
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405403
PNG
(CHEMBL5274165)
Show SMILES CC(C)NCC(O)COc1ccc(Cc2ncc(Br)[nH]2)cc1
Show InChI InChI=1S/C16H22BrN3O2/c1-11(2)18-8-13(21)10-22-14-5-3-12(4-6-14)7-16-19-9-15(17)20-16/h3-6,9,11,13,18,21H,7-8,10H2,1-2H3,(H,19,20)
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TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM514529
PNG
(N-(2-aminoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-...)
Show SMILES CC(C)c1cnc(cc1Nc1ccncc1C(=O)NCCN)-c1cc(Cl)ccc1F
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240227
PNG
(CHEMBL4084391)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c1cncc(c1)-c1cnn(C)c1
Show InChI InChI=1S/C25H20F3N5O2/c1-15-6-7-21(31-23(34)16-4-3-5-20(9-16)25(26,27)28)10-22(15)32-24(35)18-8-17(11-29-12-18)19-13-30-33(2)14-19/h3-14H,1-2H3,(H,31,34)(H,32,35)
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n/an/a 9n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50240219
PNG
(CHEMBL4100838)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cccc(c3)-c3cncnc3)c2)CC1
Show InChI InChI=1S/C32H31F3N6O2/c1-21-6-9-27(16-29(21)39-31(43)23-5-3-4-22(14-23)26-17-36-20-37-18-26)38-30(42)24-7-8-25(28(15-24)32(33,34)35)19-41-12-10-40(2)11-13-41/h3-9,14-18,20H,10-13,19H2,1-2H3,(H,38,42)(H,39,43)
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n/an/a 9n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic...

Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
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