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Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'arshad' and Initial = 'jz'   
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
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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n/an/a 77n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 240n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50611370
PNG
(CHEMBL5283992)
Show SMILES Cc1cc(=O)c(O)c(CO)n1CCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
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Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50611371
PNG
(CHEMBL5284393)
Show SMILES Cc1cc(=O)c(O)c(CO)n1CCCn1cc(COc2cc3ccccc3oc2=O)nn1
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n/an/a 860n/an/an/an/an/an/a


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Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50485657
PNG
(CHEMBL2146996)
Show SMILES Cc1c(O)c(=S)ccn1Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H17NOS/c1-14-19(21)18(22)11-12-20(14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,21H,13H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50611376
PNG
(CHEMBL5275186)
Show SMILES Cc1cc(=O)c(O)c(C(=O)NCc2ccc(cc2)-c2ccccc2)n1C
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50611375
PNG
(CHEMBL5272043)
Show SMILES Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(cc1)-c1ccccc1
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n/an/a 1.20E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50485657
PNG
(CHEMBL2146996)
Show SMILES Cc1c(O)c(=S)ccn1Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H17NOS/c1-14-19(21)18(22)11-12-20(14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,21H,13H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)
BDBM50485657
PNG
(CHEMBL2146996)
Show SMILES Cc1c(O)c(=S)ccn1Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H17NOS/c1-14-19(21)18(22)11-12-20(14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,21H,13H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50485657
PNG
(CHEMBL2146996)
Show SMILES Cc1c(O)c(=S)ccn1Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H17NOS/c1-14-19(21)18(22)11-12-20(14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,21H,13H2,1H3
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n/an/a 4.00E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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n/an/a 4.00E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 4.00E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50611375
PNG
(CHEMBL5272043)
Show SMILES Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(cc1)-c1ccccc1
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Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50611376
PNG
(CHEMBL5275186)
Show SMILES Cc1cc(=O)c(O)c(C(=O)NCc2ccc(cc2)-c2ccccc2)n1C
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n/an/a 4.00E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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Ligand-Target Pair
Lethal factor


(Bacillus anthracis)
BDBM50278743
PNG
(AM-2S | CHEMBL470194 | N-(biphenyl-4-ylmethyl)-3-h...)
Show SMILES Cc1cc(=S)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO3S/c1-13-11-17(25)18(22)19(24-13)20(23)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,22H,12H2,1H3,(H,21,23)
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n/an/a 1.39E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50556582
PNG
(CHEMBL4797501)
Show SMILES Cc1c(O)c(=O)ccn1CCCC(=O)N1CCCC1c1nc2ccccc2s1
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n/an/a 1.47E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50611374
PNG
(CHEMBL5284891)
Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1-c1ccc(CC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1
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n/an/a 1.47E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50611373
PNG
(CHEMBL5265823)
Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1-c1ccc(CC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
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n/an/a 1.47E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50611372
PNG
(CHEMBL5290572)
Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
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Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50366038
PNG
(CHEMBL1356238)
Show SMILES [O-][n+]1ccccc1S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H
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n/an/a 2.00E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 2.50E+4n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50611375
PNG
(CHEMBL5272043)
Show SMILES Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(cc1)-c1ccccc1
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50611376
PNG
(CHEMBL5275186)
Show SMILES Cc1cc(=O)c(O)c(C(=O)NCc2ccc(cc2)-c2ccccc2)n1C
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n/an/a 2.50E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50611376
PNG
(CHEMBL5275186)
Show SMILES Cc1cc(=O)c(O)c(C(=O)NCc2ccc(cc2)-c2ccccc2)n1C
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50611375
PNG
(CHEMBL5272043)
Show SMILES Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(cc1)-c1ccccc1
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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n/an/a 2.50E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50611376
PNG
(CHEMBL5275186)
Show SMILES Cc1cc(=O)c(O)c(C(=O)NCc2ccc(cc2)-c2ccccc2)n1C
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More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50611375
PNG
(CHEMBL5272043)
Show SMILES Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(cc1)-c1ccccc1
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n/an/a 2.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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Citation and Details
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 2.50E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50366038
PNG
(CHEMBL1356238)
Show SMILES [O-][n+]1ccccc1S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H
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n/an/a 3.50E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50158402
PNG
(CHEMBL3781198)
Show SMILES CN(C)C(=O)Oc1c(C)n(ccc1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N2O3/c1-11-14(20-15(19)16(2)3)13(18)9-10-17(11)12-7-5-4-6-8-12/h4-10H,1-3H3
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n/an/a 4.88E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50086229
PNG
(CHEMBL326815)
Show SMILES Cc1c(O)c(=O)ccn1-c1ccccc1
Show InChI InChI=1S/C12H11NO2/c1-9-12(15)11(14)7-8-13(9)10-5-3-2-4-6-10/h2-8,15H,1H3
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n/an/a 2.10E+5n/an/an/an/an/an/a


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Ligand-Target Pair