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BDBM50098906 CHEMBL3330054

SMILES: N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc1ccc(I)cc1

InChI Key: InChIKey=NHXLMOGPVYXJNR-UYIJMDBFSA-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 = 50098906   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50098906
PNG
(CHEMBL3330054)
Show SMILES N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc1ccc(I)cc1
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43+,50+,51-,52+,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1
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PubMed
n/an/a 9.55E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay


Eur J Med Chem 86: 242-56 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.059
BindingDB Entry DOI: 10.7270/Q2N58P3W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50098906
PNG
(CHEMBL3330054)
Show SMILES N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc1ccc(I)cc1
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43+,50+,51-,52+,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay


Eur J Med Chem 86: 242-56 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.059
BindingDB Entry DOI: 10.7270/Q2N58P3W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50098906
PNG
(CHEMBL3330054)
Show SMILES N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc1ccc(I)cc1
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43+,50+,51-,52+,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1
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Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay


Eur J Med Chem 86: 242-56 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.059
BindingDB Entry DOI: 10.7270/Q2N58P3W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50098906
PNG
(CHEMBL3330054)
Show SMILES N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc1ccc(I)cc1
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43+,50+,51-,52+,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1
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n/an/a 430n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay


Eur J Med Chem 86: 242-56 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.059
BindingDB Entry DOI: 10.7270/Q2N58P3W
More data for this
Ligand-Target Pair
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50098906
PNG
(CHEMBL3330054)
Show SMILES N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc1ccc(I)cc1
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43+,50+,51-,52+,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1
PDB
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.73E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay


Eur J Med Chem 86: 242-56 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.059
BindingDB Entry DOI: 10.7270/Q2N58P3W
More data for this
Ligand-Target Pair