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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'othman' and Initial = 'm'   
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
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



University of Monastir

Curated by ChEMBL


Assay Description
Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry


Bioorg Med Chem Lett 25: 1665-70 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.028
BindingDB Entry DOI: 10.7270/Q20V8FFG
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50242188
PNG
(6-(8'Z-pentadecenyl)-salicylicacid | 6-[8'(Z)-pent...)
Show SMILES CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
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n/an/a 1.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin)


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50242188
PNG
(6-(8'Z-pentadecenyl)-salicylicacid | 6-[8'(Z)-pent...)
Show SMILES CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
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n/an/a 1.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin)


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 3.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50182488
PNG
(CHEMBL3819036)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cc(O)cc2O)cc1
Show InChI InChI=1S/C21H26O5/c22-16-11-9-15(10-12-16)7-5-3-1-2-4-6-8-18(24)21-19(25)13-17(23)14-20(21)26/h9-14,22-23,25-26H,1-8H2
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n/an/a 4.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50182488
PNG
(CHEMBL3819036)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cc(O)cc2O)cc1
Show InChI InChI=1S/C21H26O5/c22-16-11-9-15(10-12-16)7-5-3-1-2-4-6-8-18(24)21-19(25)13-17(23)14-20(21)26/h9-14,22-23,25-26H,1-8H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)
BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 in MEF cells using C6-NBD-ceramide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by HP...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Mus musculus)
BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 in MEF cells using C6-NBD-ceramide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by HP...


ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50067211
PNG
(CHEMBL3400571)
Show SMILES [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](CCC(C)(C)O)O[C@]1(COC[C@@H](O)[C@@H](O)[C@H]1O)OC |r,t:6|
Show InChI InChI=1S/C34H56O12/c1-29(2,41)10-9-26(46-34(44-6)17-45-16-24(38)27(39)28(34)40)32(5,42)25-8-12-33(43)19-13-21(35)20-14-22(36)23(37)15-30(20,3)18(19)7-11-31(25,33)4/h13,18,20,22-28,36-43H,7-12,14-17H2,1-6H3/t18-,20-,22+,23-,24+,25-,26-,27+,28+,30+,31+,32+,33+,34-/m0/s1
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n/an/a 8.37E+5n/an/an/an/an/an/a



University of Monastir

Curated by ChEMBL


Assay Description
Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry


Bioorg Med Chem Lett 25: 1665-70 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.028
BindingDB Entry DOI: 10.7270/Q20V8FFG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50326777
PNG
((2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydrox...)
Show SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |r,t:16|
Show InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
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n/an/a 1.05E+6n/an/an/an/an/an/a



University of Monastir

Curated by ChEMBL


Assay Description
Inhibition of BchE in human plasma incubated for 30 mins using butyrylthiocholine substrate at 37 degC by DTNB dye based spectrophotometry


Bioorg Med Chem Lett 25: 1665-70 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.028
BindingDB Entry DOI: 10.7270/Q20V8FFG
More data for this
Ligand-Target Pair