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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with all data for entry = 50018310   
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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 24n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 41n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 41n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 52n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 55n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 73n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 120n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 150n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 240n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 242n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 350n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 567n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 800n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 900n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 8


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a>1.50E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 1.63E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 3.32E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 4.66E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 8.80E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 1.35E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 2.74E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 3.06E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 5.70E+4n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50421689
PNG
(CHEMBL5283335)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
Show InChI InChI=1S/C19H27N5O4/c1-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-2)17(15)28-8-5-24-3-6-27-7-4-24/h10-12H,3-9H2,1-2H3,(H4,20,21,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 2.34E+5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50421690
PNG
(CHEMBL5276957)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C21H32N6O3/c1-26-6-8-27(9-7-26)5-4-10-30-19-17(28-2)12-15(13-18(19)29-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 3.48E+5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50421688
PNG
(CHEMBL5267938)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
Show InChI InChI=1S/C15H21N5O3/c1-21-11-6-9(5-10-8-19-15(18)20-14(10)17)7-12(22-2)13(11)23-4-3-16/h6-8H,3-5,16H2,1-2H3,(H4,17,18,19,20)
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n/an/a 4.15E+5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50441212
PNG
(CHEMBL2431028)
Show SMILES NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C19H22Br2N4O6S/c20-13-8-12(9-14(21)10-13)11-31-15-3-5-16(6-4-15)32(29,30)25-17(18(26)24-28)2-1-7-23-19(22)27/h3-6,8-10,17,25,28H,1-2,7,11H2,(H,24,26)(H3,22,23,27)/t17-/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair