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BDBM50455549 CHEMBL2372960

SMILES: CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C1CCCS1

InChI Key: InChIKey=XHRQRPAREJIIQE-HZXLWUIWSA-N

Data: 5 KI

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 = 50455549   
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))
BDBM50455549
PNG
(CHEMBL2372960)
Show SMILES CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C1CCCS1
Show InChI InChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
KEGG

UniProtKB/SwissProt

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
35n/an/an/an/an/an/an/an/a



Tulane University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human Somatostatin receptor type 2


J Med Chem 42: 1863-71 (1999)


Article DOI: 10.1021/jm9806289
BindingDB Entry DOI: 10.7270/Q2XW4J03
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50455549
PNG
(CHEMBL2372960)
Show SMILES CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C1CCCS1
Show InChI InChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
145n/an/an/an/an/an/an/an/a



Tulane University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human Somatostatin receptor type 4


J Med Chem 42: 1863-71 (1999)


Article DOI: 10.1021/jm9806289
BindingDB Entry DOI: 10.7270/Q2XW4J03
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50455549
PNG
(CHEMBL2372960)
Show SMILES CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C1CCCS1
Show InChI InChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
Reactome pathway
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PC cid
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UniChem

Similars

Article
PubMed
371n/an/an/an/an/an/an/an/a



Tulane University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human Somatostatin receptor type 3


J Med Chem 42: 1863-71 (1999)


Article DOI: 10.1021/jm9806289
BindingDB Entry DOI: 10.7270/Q2XW4J03
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM50455549
PNG
(CHEMBL2372960)
Show SMILES CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C1CCCS1
Show InChI InChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
Reactome pathway
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UniChem

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Article
PubMed
631n/an/an/an/an/an/an/an/a



Tulane University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human Somatostatin receptor type 5


J Med Chem 42: 1863-71 (1999)


Article DOI: 10.1021/jm9806289
BindingDB Entry DOI: 10.7270/Q2XW4J03
More data for this
Ligand-Target Pair
Somatostatin receptor type 1


(Homo sapiens (Human))
BDBM50455549
PNG
(CHEMBL2372960)
Show SMILES CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C1CCCS1
Show InChI InChI=1S/C66H78N12O8S3/c1-39(58-20-11-27-87-58)28-53-62(82)78-57(65(85)73-52(59(69)79)32-41-22-24-44-14-3-5-16-46(44)30-41)38-89-88-37-56(77-60(80)49(68)31-40-21-23-43-13-2-4-15-45(43)29-40)66(86)75-54(33-42-12-10-26-70-35-42)63(83)76-55(34-47-36-71-50-18-7-6-17-48(47)50)64(84)72-51(61(81)74-53)19-8-9-25-67/h2-7,10,12-18,21-24,26,29-30,35-36,39,49,51-58,71H,8-9,11,19-20,25,27-28,31-34,37-38,67-68H2,1H3,(H2,69,79)(H,72,84)(H,73,85)(H,74,81)(H,75,86)(H,76,83)(H,77,80)(H,78,82)/t39?,49-,51-,52-,53-,54-,55+,56+,57-,58?/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Tulane University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human Somatostatin receptor type 1


J Med Chem 42: 1863-71 (1999)


Article DOI: 10.1021/jm9806289
BindingDB Entry DOI: 10.7270/Q2XW4J03
More data for this
Ligand-Target Pair