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BDBM50395675 CHEMBL2164094

SMILES: CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1

InChI Key: InChIKey=RNVLUWRPULKASN-OAQYLSRUSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50395675   
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
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1 |r|
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1 |r|
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1 |r|
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1 |r|
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
ADAMTS1


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1 |r|
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair