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PDB code 3ELM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM30369
PNG
(piperidinyl glycine derivative, 24f)
Show SMILES CCOc1ccc(cc1)-c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)C)C(O)=O |r|
Show InChI InChI=1/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/s2
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PubMed
0.190 -54.9 0.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 5 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM30367
PNG
(piperidinyl glycine derivative, 24d)
Show SMILES COc1ccc(cc1)-c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)C)C(O)=O |r|
Show InChI InChI=1/C22H28N2O7S2/c1-14(2)31-22(27)24-12-10-16(11-13-24)20(21(25)26)23-33(28,29)19-9-8-18(32-19)15-4-6-17(30-3)7-5-15/h4-9,14,16,20,23H,10-13H2,1-3H3,(H,25,26)/t20-/s2
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Article
PubMed
n/an/a 0.600n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)

More data for this
Ligand-Target Pair
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM30376
PNG
(piperidinyl glycine derivative, 24m)
Show SMILES CCOC(=O)N1CCC(CC1)[C@@H](NS(=O)(=O)c1ccc(s1)-c1ccc(OCC)cc1)C(O)=O |r|
Show InChI InChI=1/C22H28N2O7S2/c1-3-30-17-7-5-15(6-8-17)18-9-10-19(32-18)33(28,29)23-20(21(25)26)16-11-13-24(14-12-16)22(27)31-4-2/h5-10,16,20,23H,3-4,11-14H2,1-2H3,(H,25,26)/t20-/s2
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Article
PubMed
n/an/a 2n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)

More data for this
Ligand-Target Pair
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM30366
PNG
(piperidinyl glycine derivative, 24c)
Show SMILES CC(C)OC(=O)N1CCC(CC1)[C@@H](NS(=O)(=O)c1ccc(s1)-c1ccc(O)cc1)C(O)=O |r|
Show InChI InChI=1/C21H26N2O7S2/c1-13(2)30-21(27)23-11-9-15(10-12-23)19(20(25)26)22-32(28,29)18-8-7-17(31-18)14-3-5-16(24)6-4-14/h3-8,13,15,19,22,24H,9-12H2,1-2H3,(H,25,26)/t19-/s2
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Article
PubMed
n/an/a 3.30n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)

More data for this
Ligand-Target Pair
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM30375
PNG
(piperidinyl glycine derivative, 24l)
Show SMILES CCOc1ccc(cc1)-c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC)C(O)=O |r|
Show InChI InChI=1/C21H26N2O7S2/c1-3-30-16-6-4-14(5-7-16)17-8-9-18(31-17)32(27,28)22-19(20(24)25)15-10-12-23(13-11-15)21(26)29-2/h4-9,15,19,22H,3,10-13H2,1-2H3,(H,24,25)/t19-/s2
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Article
PubMed
n/an/a 3.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)

More data for this
Ligand-Target Pair
Collagenase

  (171/171 = 100%)
(Homo sapiens (human))
BDBM30365
PNG
(piperidinyl glycine derivative, 24b)
Show SMILES CC(C)OC(=O)N1CCC(CC1)[C@@H](NS(=O)(=O)c1ccc(s1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1/C21H26N2O6S2/c1-14(2)29-21(26)23-12-10-16(11-13-23)19(20(24)25)22-31(27,28)18-9-8-17(30-18)15-6-4-3-5-7-15/h3-9,14,16,19,22H,10-13H2,1-2H3,(H,24,25)/t19-/s2
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 12.1n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output