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BDBM50537061 CHEMBL4527856

SMILES: [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O

InChI Key: InChIKey=JVPMJFUBODFGNB-FWPDKWGDSA-N

Data: 1 KI  4 Kd  1 EC50

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 6 hits for monomerid = 50537061   
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 2


(Homo sapiens (Human))		BDBM50537061
PNG
(CHEMBL4527856)
Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19|
Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1
PDB

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 22n/an/an/an/an/an/an/an/a



Tarveda Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins

J Med Chem 62: 2708-2719 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02036
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50537061
PNG
(CHEMBL4527856)
Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19|
Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1
KEGG

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UniChem
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n/an/an/a 5.48E+3n/an/an/an/an/a



Tarveda Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membranes after 120 mins

J Med Chem 62: 2708-2719 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02036
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))		BDBM50537061
PNG
(CHEMBL4527856)
Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19|
Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1
Reactome pathway
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antibodypedia
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KEGG
PC cid
PC sid
UniChem
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PubMed
n/an/an/a 9.60n/an/an/an/an/a



Tarveda Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I]somatostatin from human SSTR5 expressed in CHO-K1 cell membranes after 120 mins

J Med Chem 62: 2708-2719 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02036
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))		BDBM50537061
PNG
(CHEMBL4527856)
Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19|
Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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KEGG
PC cid
PC sid
UniChem
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PubMed
n/an/an/an/a 1n/an/an/an/a



Tarveda Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity to human SSTR2 expressed in CHO-K1 cells assessed as induction of SSTR2 internalization after 4 hrs by chemiluminescent assay

J Med Chem 62: 2708-2719 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02036
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))		BDBM50537061
PNG
(CHEMBL4527856)
Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19|
Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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KEGG
PC cid
PC sid
UniChem
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PubMed
n/an/an/a 20n/an/an/an/an/a



Tarveda Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I]somatostatin from human SSTR3 expressed in CHO-K1 cell membranes after 120 mins

J Med Chem 62: 2708-2719 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02036
More data for this
Ligand-Target Pair
Somatostatin receptor type 1


(Homo sapiens (Human))		BDBM50537061
PNG
(CHEMBL4527856)
Show SMILES [H][C@@]12O[C@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)C(N)=O |r,t:17,19|
Show InChI InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82-,83+/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 310n/an/an/an/an/a



Tarveda Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membranes after 120 mins

J Med Chem 62: 2708-2719 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02036
More data for this
Ligand-Target Pair