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BDBM50241372 (S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-3-(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)urea::(S)-N-Methyl-3-phenyl-2-[3-(5-thioxo-4,5-dihydro-[1,3,4]thiadiazol-2-yl)-ureido]-propionamide::2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE::CHEMBL249847::PNU-107859

SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1

InChI Key: InChIKey=RKWXKADYTDWZIJ-VIFPVBQESA-N

Data: 5 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 5 hits for monomerid = 50241372   
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))
BDBM50241372
PNG
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
PDB
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Article
PubMed
708n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP3


Bioorg Med Chem 15: 2223-68 (2007)

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


(Homo sapiens (human))
BDBM50241372
PNG
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
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710n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-3


J Med Chem 42: 1525-36 (1999)

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


(Homo sapiens (human))
BDBM50241372
PNG
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
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710n/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)


J Med Chem 47: 3065-74 (2004)

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


(homo sapiens (human))
BDBM50241372
PNG
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/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)


J Med Chem 47: 3065-74 (2004)

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


(homo sapiens (human))
BDBM50241372
PNG
((S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
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Article
PubMed
3.10E+4n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase-1


J Med Chem 42: 1525-36 (1999)

More data for this
Ligand-Target Pair