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Compile Data Set for Download or QSAR

Found 154 hits of ki for UniProtKB: P39898   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Plasmepsin I


(Plasmodium falciparum)		BDBM50169098
PNG
(CHEMBL264770 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)19-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-14-16-28(17-15-26)27-11-7-6-8-12-27)43-38(50)34(24(3)4)44-37(49)29-13-9-10-18-40-29/h6-18,23-25,30-32,34,45H,19-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169100
PNG
(CHEMBL191260 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)16-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-11-25(12-10-24)26-13-15-50-20-26)41-36(48)32(22(3)4)42-35(47)27-8-6-7-14-38-27/h6-15,20-23,28-30,32,43H,16-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169103
PNG
(CHEMBL191130 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccc2OCOc2c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42-34(47)18-31(46)30(44-39(51)35(23(3)4)45-38(50)28-8-6-7-15-41-28)20-52-19-25-9-11-26(12-10-25)27-13-14-32-33(17-27)54-21-53-32/h6-15,17,22-24,29-31,35,46H,16,18-21H2,1-5H3,(H2,40,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t24-,29-,30-,31-,35-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169104
PNG
(CHEMBL371417 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(c1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)15-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-8-10-25(16-24)26-12-14-50-20-26)41-36(48)32(22(3)4)42-35(47)27-11-6-7-13-38-27/h6-14,16,20-23,28-30,32,43H,15,17-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8007
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2H-1,3-benzodioxol...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C44H44N2O12/c47-31-21-27-9-1-3-11-29(27)37(31)45-43(51)41(53-17-5-7-25-13-15-33-35(19-25)57-23-55-33)39(49)40(50)42(44(52)46-38-30-12-4-2-10-28(30)22-32(38)48)54-18-6-8-26-14-16-34-36(20-26)58-24-56-34/h1-16,19-20,31-32,37-42,47-50H,17-18,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t31-,32-,37+,38+,39-,40-,41-,42-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169106
PNG
(CHEMBL363286 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(c1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)18-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-12-11-15-28(19-26)27-13-7-6-8-14-27)43-38(50)34(24(3)4)44-37(49)29-16-9-10-17-40-29/h6-17,19,23-25,30-32,34,45H,18,20-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8005
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...)
Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8005
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...)
Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



University of Zambia

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1

J Med Chem 63: 4445-4467 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169109
PNG
(CHEMBL190290 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)13-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-8-10-22(33)14-21)38-32(45)28(19(3)4)39-31(44)23-11-6-7-12-35-23/h6-12,14,18-20,24-26,28,40H,13,15-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50200018
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C53H74N8O9/c1-10-12-25-54-46(63)31-45(62)43(28-32(3)4)60-53(68)47(33(5)11-2)61-52(67)38-19-23-41(24-20-38)70-40-21-17-37(18-22-40)51(66)59-36(8)50(65)58-35(7)49(64)56-27-13-15-34(6)57-44-30-42(69-9)29-39-16-14-26-55-48(39)44/h14,16-24,26,29-30,32-36,43,45,47,57,62H,10-13,15,25,27-28,31H2,1-9H3,(H,54,63)(H,56,64)(H,58,65)(H,59,66)(H,60,68)(H,61,67)/t33?,34?,35-,36-,43-,45-,47-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1

J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169105
PNG
(CHEMBL370086 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C31H40N4O5S/c1-4-5-14-33-28(37)17-27(36)26(19-40-18-22-9-11-23(12-10-22)24-13-16-41-20-24)34-31(39)29(21(2)3)35-30(38)25-8-6-7-15-32-25/h6-13,15-16,20-21,26-27,29,36H,4-5,14,17-19H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27-,29-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8008
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H40N2O8S2/c41-29-19-25-9-1-3-11-27(25)31(29)39-37(45)35(47-15-5-7-23-13-17-49-21-23)33(43)34(44)36(48-16-6-8-24-14-18-50-22-24)38(46)40-32-28-12-4-2-10-26(28)20-30(32)42/h1-14,17-18,21-22,29-36,41-44H,15-16,19-20H2,(H,39,45)(H,40,46)/b7-5+,8-6+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 1.30n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8002
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C42H44N2O8/c45-33-25-29-19-7-9-21-31(29)35(33)43-41(49)39(51-23-11-17-27-13-3-1-4-14-27)37(47)38(48)40(52-24-12-18-28-15-5-2-6-16-28)42(50)44-36-32-22-10-8-20-30(32)26-34(36)46/h1-22,33-40,45-48H,23-26H2,(H,43,49)(H,44,50)/b17-11+,18-12+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169110
PNG
(CHEMBL364630 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C33H42N4O5/c1-4-5-18-35-30(39)20-29(38)28(22-42-21-24-14-16-26(17-15-24)25-11-7-6-8-12-25)36-33(41)31(23(2)3)37-32(40)27-13-9-10-19-34-27/h6-17,19,23,28-29,31,38H,4-5,18,20-22H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t28-,29-,31-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8099
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)\C=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C39H39F5N4O4/c1-22(2)37(48-31(50)18-17-27-32(40)34(42)36(44)35(43)33(27)41)39(52)47-28(19-23-9-5-3-6-10-23)30(49)21-46-29(38(45)51)20-24-13-15-26(16-14-24)25-11-7-4-8-12-25/h3-18,22,28-30,37,46,49H,19-21H2,1-2H3,(H2,45,51)(H,47,52)(H,48,50)/b18-17+/t28-,29-,30-,37-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169112
PNG
(CHEMBL371082 | N-[(1S,2S)-3-[(S)-1-((S)-1-Carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccsc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
Show InChI InChI=1S/C32H37F3N4O6S/c1-17(2)10-25(30(36)42)38-31(43)18(3)37-28(41)13-27(40)26(39-32(44)29-23(34)11-22(33)12-24(29)35)15-45-14-19-4-6-20(7-5-19)21-8-9-46-16-21/h4-9,11-12,16-18,25-27,40H,10,13-15H2,1-3H3,(H2,36,42)(H,37,41)(H,38,43)(H,39,44)/t18-,25-,26-,27-/m0/s1
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 2.10n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8003
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-fluorophenyl)pro...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C42H42F2N2O8/c43-29-17-13-25(14-18-29)7-5-21-53-39(41(51)45-35-31-11-3-1-9-27(31)23-33(35)47)37(49)38(50)40(54-22-6-8-26-15-19-30(44)20-16-26)42(52)46-36-32-12-4-2-10-28(32)24-34(36)48/h1-20,33-40,47-50H,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8015
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169113
PNG
(CHEMBL371182 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccc2OCOc2c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C34H42N4O7/c1-4-5-15-36-31(40)18-28(39)27(37-34(42)32(22(2)3)38-33(41)26-8-6-7-16-35-26)20-43-19-23-9-11-24(12-10-23)25-13-14-29-30(17-25)45-21-44-29/h6-14,16-17,22,27-28,32,39H,4-5,15,18-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,32-/m0/s1
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 2.70n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169102
PNG
(CHEMBL189976 | N-{(1S,2S)-1-(4-Benzo[1,3]dioxol-5-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccc2OCOc2c1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
Show InChI InChI=1S/C35H39F3N4O8/c1-18(2)10-26(33(39)45)41-34(46)19(3)40-31(44)14-28(43)27(42-35(47)32-24(37)12-23(36)13-25(32)38)16-48-15-20-4-6-21(7-5-20)22-8-9-29-30(11-22)50-17-49-29/h4-9,11-13,18-19,26-28,43H,10,14-17H2,1-3H3,(H2,39,45)(H,40,44)(H,41,46)(H,42,47)/t19-,26-,27-,28-/m0/s1
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 3.30n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7988
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O |r|
Show InChI InChI=1S/C28H34BrF3N4O6/c1-14(2)8-21(26(33)39)35-27(40)15(3)34-24(38)11-23(37)22(13-42-12-16-4-6-17(29)7-5-16)36-28(41)25-19(31)9-18(30)10-20(25)32/h4-7,9-10,14-15,21-23,37H,8,11-13H2,1-3H3,(H2,33,39)(H,34,38)(H,35,40)(H,36,41)/t15-,21-,22-,23-/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7988
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O |r|
Show InChI InChI=1S/C28H34BrF3N4O6/c1-14(2)8-21(26(33)39)35-27(40)15(3)34-24(38)11-23(37)22(13-42-12-16-4-6-17(29)7-5-16)36-28(41)25-19(31)9-18(30)10-20(25)32/h4-7,9-10,14-15,21-23,37H,8,11-13H2,1-3H3,(H2,33,39)(H,34,38)(H,35,40)(H,36,41)/t15-,21-,22-,23-/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8011
PNG
((2R,3R,4R,5R)-N1,N6-Bis[(1S,2R)-2-hydroxy-1-indany...)
Show SMILES COC(=O)\C=C\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\C=C\C(=O)OC)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H44N2O12/c1-49-29(43)17-5-3-11-19-51-35(37(47)39-31-25-15-9-7-13-23(25)21-27(31)41)33(45)34(46)36(52-20-12-4-6-18-30(44)50-2)38(48)40-32-26-16-10-8-14-24(26)22-28(32)42/h3-18,27-28,31-36,41-42,45-46H,19-22H2,1-2H3,(H,39,47)(H,40,48)/b11-3+,12-4+,17-5+,18-6+/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1
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 3.70n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1 |r|
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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 4.10n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8111
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(1-benzofuran-2-yl)p...)
Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1cc2ccccc2o1)C(N)=O |r|
Show InChI InChI=1S/C43H47N5O5/c1-27(2)41(48-40(50)21-20-32-25-45-34-14-8-7-13-33(32)34)43(52)47-35(22-28-10-4-3-5-11-28)37(49)26-46-36(42(44)51)23-29-16-18-30(19-17-29)39-24-31-12-6-9-15-38(31)53-39/h3-19,24-25,27,35-37,41,45-46,49H,20-23,26H2,1-2H3,(H2,44,51)(H,47,52)(H,48,50)/t35-,36-,37-,41-/m0/s1
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 4.10n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8010
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C46H48N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+,21-9+,22-10+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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 4.40n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8010
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C46H48N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+,21-9+,22-10+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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 4.40n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8084
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O |r|
Show InChI InChI=1S/C35H42BrN5O4/c1-22(2)33(41-32(43)17-14-25-20-38-28-11-7-6-10-27(25)28)35(45)40-29(18-23-8-4-3-5-9-23)31(42)21-39-30(34(37)44)19-24-12-15-26(36)16-13-24/h3-13,15-16,20,22,29-31,33,38-39,42H,14,17-19,21H2,1-2H3,(H2,37,44)(H,40,45)(H,41,43)/t29-,30-,31-,33-/m0/s1
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 4.70n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8109
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(2H-1,3-benzodioxol-...)
Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccc2OCOc2c1)C(N)=O |r|
Show InChI InChI=1S/C42H47N5O6/c1-26(2)40(47-39(49)19-17-31-23-44-33-11-7-6-10-32(31)33)42(51)46-34(20-27-8-4-3-5-9-27)36(48)24-45-35(41(43)50)21-28-12-14-29(15-13-28)30-16-18-37-38(22-30)53-25-52-37/h3-16,18,22-23,26,34-36,40,44-45,48H,17,19-21,24-25H2,1-2H3,(H2,43,50)(H,46,51)(H,47,49)/t34-,35-,36-,40-/m0/s1
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 4.80n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1 |r|
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8004
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES Cc1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(C)cc2)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C44H48N2O8/c1-27-15-19-29(20-16-27)9-7-23-53-41(43(51)45-37-33-13-5-3-11-31(33)25-35(37)47)39(49)40(50)42(54-24-8-10-30-21-17-28(2)18-22-30)44(52)46-38-34-14-6-4-12-32(34)26-36(38)48/h3-22,35-42,47-50H,23-26H2,1-2H3,(H,45,51)(H,46,52)/b9-7+,10-8+/t35-,36-,37+,38+,39-,40-,41-,42-/m1/s1
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 5.80n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169111
PNG
(CHEMBL365935 | N-{(1S,2S)-1-(Biphenyl-4-ylmethoxym...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
Show InChI InChI=1S/C34H39F3N4O6/c1-19(2)13-27(32(38)44)40-33(45)20(3)39-30(43)16-29(42)28(41-34(46)31-25(36)14-24(35)15-26(31)37)18-47-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,14-15,19-20,27-29,42H,13,16-18H2,1-3H3,(H2,38,44)(H,39,43)(H,40,45)(H,41,46)/t20-,27-,28-,29-/m0/s1
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 5.90n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50173737
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-benzo[1,3]dioxol-5-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)NNC(=O)CCc1ccccc1
Show InChI InChI=1S/C44H45N3O12/c48-32-24-30-12-4-5-13-31(30)38(32)45-43(52)41(54-20-6-10-28-14-17-33-35(22-28)58-25-56-33)39(50)40(51)42(44(53)47-46-37(49)19-16-27-8-2-1-3-9-27)55-21-7-11-29-15-18-34-36(23-29)59-26-57-34/h1-15,17-18,22-23,32,38-42,48,50-51H,16,19-21,24-26H2,(H,45,52)(H,46,49)(H,47,53)/b10-6+,11-7+/t32-,38+,39-,40-,41-,42-/m1/s1
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 6n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate

J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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 6.40n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7981
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-[2-...)
Show SMILES COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1 |r|
Show InChI InChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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 6.70n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8012
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C#Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C#Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C46H44N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-8,11-20,23-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
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 7.20n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C |r|
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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 8.10n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C |r|
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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 8.10n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8006
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2,4-dimethoxypyrim...)
Show SMILES COc1ncc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2cnc(OC)nc2OC)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(OC)n1 |r|
Show InChI InChI=1S/C42H48N6O12/c1-55-39-25(21-43-41(47-39)57-3)13-9-17-59-35(37(53)45-31-27-15-7-5-11-23(27)19-29(31)49)33(51)34(52)36(38(54)46-32-28-16-8-6-12-24(28)20-30(32)50)60-18-10-14-26-22-44-42(58-4)48-40(26)56-2/h5-16,21-22,29-36,49-52H,17-20H2,1-4H3,(H,45,53)(H,46,54)/b13-9+,14-10+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 8.40n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1 |r|
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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 8.90n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50173736
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H35Br2N3O8/c31-14-6-16-42-27(29(40)33-24-21-11-5-4-10-20(21)18-22(24)36)25(38)26(39)28(43-17-7-15-32)30(41)35-34-23(37)13-12-19-8-2-1-3-9-19/h1-11,14-15,22,24-28,36,38-39H,12-13,16-18H2,(H,33,40)(H,34,37)(H,35,41)/b14-6+,15-7+/t22-,24+,25-,26-,27-,28-/m1/s1
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 9n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate

J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50200015
PNG
((S)-2-(2S-(4-(4-(((2S,3S)-1-((3S,4S)-1-(butylamino...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)OCCC)cc1)C(C)CC |r|
Show InChI InChI=1S/C47H74N6O9/c1-9-12-25-49-41(55)29-40(54)38(27-30(4)5)51-46(59)42(32(8)11-3)53-44(57)34-18-22-36(23-19-34)62-35-20-16-33(17-21-35)43(56)52-39(28-31(6)7)45(58)50-37(15-13-14-24-48)47(60)61-26-10-2/h16-23,30-32,37-40,42,54H,9-15,24-29,48H2,1-8H3,(H,49,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)/t32?,37-,38-,39-,40-,42-/m0/s1
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 11n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1

J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50173749
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCCc1ccccc1
Show InChI InChI=1S/C31H37Br2N3O8/c32-15-7-17-43-28(30(41)34-25-22-13-5-4-12-21(22)19-23(25)37)26(39)27(40)29(44-18-8-16-33)31(42)36-35-24(38)14-6-11-20-9-2-1-3-10-20/h1-5,7-10,12-13,15-16,23,25-29,37,39-40H,6,11,14,17-19H2,(H,34,41)(H,35,38)(H,36,42)/b15-7+,16-8+/t23-,25+,26-,27-,28-,29-/m1/s1
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 11n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate

J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8108
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(2H-1,3-benzodioxol-...)
Show SMILES CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccc2OCOc2c1)C(N)=O |r|
Show InChI InChI=1S/C38H48N4O6/c1-24(2)35(42-37(45)28-11-7-4-8-12-28)38(46)41-30(19-25-9-5-3-6-10-25)32(43)22-40-31(36(39)44)20-26-13-15-27(16-14-26)29-17-18-33-34(21-29)48-23-47-33/h3,5-6,9-10,13-18,21,24,28,30-32,35,40,43H,4,7-8,11-12,19-20,22-23H2,1-2H3,(H2,39,44)(H,41,46)(H,42,45)/t30-,31-,32-,35-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8092
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C37H48N4O4/c1-25(2)34(41-36(44)30-16-10-5-11-17-30)37(45)40-31(22-26-12-6-3-7-13-26)33(42)24-39-32(35(38)43)23-27-18-20-29(21-19-27)28-14-8-4-9-15-28/h3-4,6-9,12-15,18-21,25,30-34,39,42H,5,10-11,16-17,22-24H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t31-,32-,33-,34-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM8102
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(1-benzofuran-2-yl)p...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1cc2ccccc2o1)C(N)=O |r|
Show InChI InChI=1S/C38H41N5O5/c1-24(2)35(43-37(46)29-13-8-9-19-40-29)38(47)42-30(20-25-10-4-3-5-11-25)32(44)23-41-31(36(39)45)21-26-15-17-27(18-16-26)34-22-28-12-6-7-14-33(28)48-34/h3-19,22,24,30-32,35,41,44H,20-21,23H2,1-2H3,(H2,39,45)(H,42,47)(H,43,46)/t30-,31-,32-,35-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
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