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BDBM23502 beta-sulfonyl hydroxamate analogue, 7::tert-butyl 4-({[4-(but-2-yn-1-ylamino)benzene]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate

SMILES: CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO

InChI Key: InChIKey=RXFCFGLSOUOCEA-UHFFFAOYSA-N

Data: 4 IC50

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 = 23502   
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
Collagenase


(homo sapiens (human))
BDBM23502
PNG
(beta-sulfonyl hydroxamate analogue, 7 | tert-butyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
PDB
MMDB

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MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 120n/an/an/an/a7.422



Wyeth Research



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem 15: 6170-81 (2007)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23502
PNG
(beta-sulfonyl hydroxamate analogue, 7 | tert-butyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
PDB
MMDB

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antibodypedia
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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.60n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM23502
PNG
(beta-sulfonyl hydroxamate analogue, 7 | tert-butyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
PDB
MMDB

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antibodypedia
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PC cid
PC sid
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UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 860n/an/an/an/a7.422



Wyeth Research



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem 15: 6170-81 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM23502
PNG
(beta-sulfonyl hydroxamate analogue, 7 | tert-butyl...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Show InChI InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.37E+3n/an/an/an/a7.422



Wyeth Research



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem 15: 6170-81 (2007)

More data for this
Ligand-Target Pair