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BDBM50059087 (3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2-amino-3-phenyl-propionylamino)-15-benzyl-6-((R)-1-hydroxy-ethyl)-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaaza-cyclononadecane-3-carboxylic acid::CHEMBL69379

SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1

InChI Key: InChIKey=GCLWZDVCIUHXSH-JOXPAQKRSA-N

Data: 6 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 6 hits for monomerid = 50059087   
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
SSTR3


(MOUSE)
BDBM50059087
PNG
((3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1
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UniChem

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



University of California San Diego

Curated by ChEMBL


Assay Description
Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR3


J Med Chem 40: 2241-51 (1997)


Article DOI: 10.1021/jm960850i
BindingDB Entry DOI: 10.7270/Q2125TBX
More data for this
Ligand-Target Pair
SSTR5


(RAT)
BDBM50059087
PNG
((3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of rSSTR5


J Med Chem 40: 2252-8 (1997)


Article DOI: 10.1021/jm960851a
BindingDB Entry DOI: 10.7270/Q2BC3XPS
More data for this
Ligand-Target Pair
SSTR2


(MOUSE)
BDBM50059087
PNG
((3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
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UniChem

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



University of California San Diego

Curated by ChEMBL


Assay Description
Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR2b


J Med Chem 40: 2241-51 (1997)


Article DOI: 10.1021/jm960850i
BindingDB Entry DOI: 10.7270/Q2125TBX
More data for this
Ligand-Target Pair
SSTR5


(RAT)
BDBM50059087
PNG
((3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 500n/an/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Tested for inhibition of radioligand binding to cloned somatostatin receptor rSSTR5


J Med Chem 40: 2241-51 (1997)


Article DOI: 10.1021/jm960850i
BindingDB Entry DOI: 10.7270/Q2125TBX
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50059087
PNG
((3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1
KEGG

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



University of California San Diego

Curated by ChEMBL


Assay Description
Tested for inhibition of radioligand binding to cloned somatostatin receptor hSSTR4


J Med Chem 40: 2241-51 (1997)


Article DOI: 10.1021/jm960850i
BindingDB Entry DOI: 10.7270/Q2125TBX
More data for this
Ligand-Target Pair
SSTR2


(MOUSE)
BDBM50059087
PNG
((3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



University of California San Diego

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of mSSTR2b


J Med Chem 40: 2252-8 (1997)


Article DOI: 10.1021/jm960851a
BindingDB Entry DOI: 10.7270/Q2BC3XPS
More data for this
Ligand-Target Pair