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BDBM50076341 (S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,5-dihydro-[1,3,4]thiadiazol-2-yl)-ureido]-propionamide::2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE::CHEMBL290140::PNU-142372

SMILES: CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1

InChI Key: InChIKey=HZAXNPDJVFUGDS-BYPYZUCNSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50076341   
Target
(Institution)
LigandTarget
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
Stromelysin-1


(Homo sapiens (human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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AffyNet 
PDB
Article
PubMed
18n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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18n/an/an/an/an/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human stromelysin-1 (MMP-3)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(homo sapiens (human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human Matrix metalloproteinase-2 (gelatinase-A)


Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076341
PNG
((S)-N-Methyl-3-pentafluorophenyl-2-[3-(5-thioxo-4,...)
Show SMILES CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
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Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


Citation and Details
More data for this
Ligand-Target Pair