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BDBM50159442 CHEMBL440074::cyclo(7-12) Des-AA1,5-[m-I-Tyr2,Glu7,D-Trp8,IAmp9,Lys12]SRIF

SMILES: CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)C(O)=O)cc1

InChI Key: InChIKey=BJZQILMOQDPOKF-DRYBDKRHSA-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 = 50159442   
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
Somatostatin receptor type 1


(Homo sapiens (Human))
BDBM50159442
PNG
(CHEMBL440074 | cyclo(7-12) Des-AA1,5-[m-I-Tyr2,Glu...)
Show SMILES CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)C(O)=O)cc1
Show InChI InChI=1S/C81H105IN16O17S2/c1-45(2)86-40-50-26-24-49(25-27-50)36-63-77(110)98-69(46(3)100)80(113)94-62(35-48-18-8-5-9-19-48)75(108)88-59-23-13-15-33-85-68(102)31-30-60(73(106)93-64(76(109)92-63)38-52-41-87-57-21-11-10-20-54(52)57)90-74(107)61(34-47-16-6-4-7-17-47)91-71(104)58(22-12-14-32-83)89-79(112)66(96-70(103)56(84)37-51-28-29-53(101)39-55(51)82)43-116-117-44-67(81(114)115)97-78(111)65(42-99)95-72(59)105/h4-11,16-21,24-29,39,41,45-46,56,58-67,69,86-87,99-101H,12-15,22-23,30-38,40,42-44,83-84H2,1-3H3,(H,85,102)(H,88,108)(H,89,112)(H,90,107)(H,91,104)(H,92,109)(H,93,106)(H,94,113)(H,95,105)(H,96,103)(H,97,111)(H,98,110)(H,114,115)/t46-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 89n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1


J Med Chem 48: 515-22 (2005)


Article DOI: 10.1021/jm049519m
BindingDB Entry DOI: 10.7270/Q2QV3N9S
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50159442
PNG
(CHEMBL440074 | cyclo(7-12) Des-AA1,5-[m-I-Tyr2,Glu...)
Show SMILES CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)C(O)=O)cc1
Show InChI InChI=1S/C81H105IN16O17S2/c1-45(2)86-40-50-26-24-49(25-27-50)36-63-77(110)98-69(46(3)100)80(113)94-62(35-48-18-8-5-9-19-48)75(108)88-59-23-13-15-33-85-68(102)31-30-60(73(106)93-64(76(109)92-63)38-52-41-87-57-21-11-10-20-54(52)57)90-74(107)61(34-47-16-6-4-7-17-47)91-71(104)58(22-12-14-32-83)89-79(112)66(96-70(103)56(84)37-51-28-29-53(101)39-55(51)82)43-116-117-44-67(81(114)115)97-78(111)65(42-99)95-72(59)105/h4-11,16-21,24-29,39,41,45-46,56,58-67,69,86-87,99-101H,12-15,22-23,30-38,40,42-44,83-84H2,1-3H3,(H,85,102)(H,88,108)(H,89,112)(H,90,107)(H,91,104)(H,92,109)(H,93,106)(H,94,113)(H,95,105)(H,96,103)(H,97,111)(H,98,110)(H,114,115)/t46-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 4


J Med Chem 48: 515-22 (2005)


Article DOI: 10.1021/jm049519m
BindingDB Entry DOI: 10.7270/Q2QV3N9S
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50159442
PNG
(CHEMBL440074 | cyclo(7-12) Des-AA1,5-[m-I-Tyr2,Glu...)
Show SMILES CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)C(O)=O)cc1
Show InChI InChI=1S/C81H105IN16O17S2/c1-45(2)86-40-50-26-24-49(25-27-50)36-63-77(110)98-69(46(3)100)80(113)94-62(35-48-18-8-5-9-19-48)75(108)88-59-23-13-15-33-85-68(102)31-30-60(73(106)93-64(76(109)92-63)38-52-41-87-57-21-11-10-20-54(52)57)90-74(107)61(34-47-16-6-4-7-17-47)91-71(104)58(22-12-14-32-83)89-79(112)66(96-70(103)56(84)37-51-28-29-53(101)39-55(51)82)43-116-117-44-67(81(114)115)97-78(111)65(42-99)95-72(59)105/h4-11,16-21,24-29,39,41,45-46,56,58-67,69,86-87,99-101H,12-15,22-23,30-38,40,42-44,83-84H2,1-3H3,(H,85,102)(H,88,108)(H,89,112)(H,90,107)(H,91,104)(H,92,109)(H,93,106)(H,94,113)(H,95,105)(H,96,103)(H,97,111)(H,98,110)(H,114,115)/t46-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1
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PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 3


J Med Chem 48: 515-22 (2005)


Article DOI: 10.1021/jm049519m
BindingDB Entry DOI: 10.7270/Q2QV3N9S
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM50159442
PNG
(CHEMBL440074 | cyclo(7-12) Des-AA1,5-[m-I-Tyr2,Glu...)
Show SMILES CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)C(O)=O)cc1
Show InChI InChI=1S/C81H105IN16O17S2/c1-45(2)86-40-50-26-24-49(25-27-50)36-63-77(110)98-69(46(3)100)80(113)94-62(35-48-18-8-5-9-19-48)75(108)88-59-23-13-15-33-85-68(102)31-30-60(73(106)93-64(76(109)92-63)38-52-41-87-57-21-11-10-20-54(52)57)90-74(107)61(34-47-16-6-4-7-17-47)91-71(104)58(22-12-14-32-83)89-79(112)66(96-70(103)56(84)37-51-28-29-53(101)39-55(51)82)43-116-117-44-67(81(114)115)97-78(111)65(42-99)95-72(59)105/h4-11,16-21,24-29,39,41,45-46,56,58-67,69,86-87,99-101H,12-15,22-23,30-38,40,42-44,83-84H2,1-3H3,(H,85,102)(H,88,108)(H,89,112)(H,90,107)(H,91,104)(H,92,109)(H,93,106)(H,94,113)(H,95,105)(H,96,103)(H,97,111)(H,98,110)(H,114,115)/t46-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1
Reactome pathway
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UniProtKB/SwissProt

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Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 5


J Med Chem 48: 515-22 (2005)


Article DOI: 10.1021/jm049519m
BindingDB Entry DOI: 10.7270/Q2QV3N9S
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50159442
PNG
(CHEMBL440074 | cyclo(7-12) Des-AA1,5-[m-I-Tyr2,Glu...)
Show SMILES CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)C(O)=O)cc1
Show InChI InChI=1S/C81H105IN16O17S2/c1-45(2)86-40-50-26-24-49(25-27-50)36-63-77(110)98-69(46(3)100)80(113)94-62(35-48-18-8-5-9-19-48)75(108)88-59-23-13-15-33-85-68(102)31-30-60(73(106)93-64(76(109)92-63)38-52-41-87-57-21-11-10-20-54(52)57)90-74(107)61(34-47-16-6-4-7-17-47)91-71(104)58(22-12-14-32-83)89-79(112)66(96-70(103)56(84)37-51-28-29-53(101)39-55(51)82)43-116-117-44-67(81(114)115)97-78(111)65(42-99)95-72(59)105/h4-11,16-21,24-29,39,41,45-46,56,58-67,69,86-87,99-101H,12-15,22-23,30-38,40,42-44,83-84H2,1-3H3,(H,85,102)(H,88,108)(H,89,112)(H,90,107)(H,91,104)(H,92,109)(H,93,106)(H,94,113)(H,95,105)(H,96,103)(H,97,111)(H,98,110)(H,114,115)/t46-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 2


J Med Chem 48: 515-22 (2005)


Article DOI: 10.1021/jm049519m
BindingDB Entry DOI: 10.7270/Q2QV3N9S
More data for this
Ligand-Target Pair