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BDBM50243578 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-{[(1S)-1-carbamoyl-2-(naphthalen-2-yl)ethyl]carbamoyl}-13-{[4-(carbamoylamino)phenyl]methyl}-16-({4-[(4S)-2,6-dioxo-1,3-diazinane-4-amido]phenyl}methyl)-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid::CHEMBL499446

SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1

InChI Key: InChIKey=LYOJIMKKOGLBNP-ZORMTNKESA-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 = 50243578   
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 5


(Homo sapiens (Human))		BDBM50243578
PNG
(2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-ami...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1 |r|
Show InChI InChI=1S/C78H100ClN19O20S2/c1-44(99)67-76(116)91-61(74(114)87-55(68(81)108)36-48-9-16-49-6-2-3-7-50(49)32-48)43-120-119-42-60(90-71(111)56(33-45-10-17-51(79)18-11-45)85-63(101)38-95-24-26-96(39-64(102)103)28-30-98(41-66(106)107)31-29-97(27-25-95)40-65(104)105)75(115)89-58(35-46-12-19-52(20-13-46)83-70(110)59-37-62(100)93-78(118)92-59)73(113)88-57(34-47-14-21-53(22-15-47)84-77(82)117)72(112)86-54(69(109)94-67)8-4-5-23-80/h2-3,6-7,9-22,32,44,54-61,67,99H,4-5,8,23-31,33-43,80H2,1H3,(H2,81,108)(H,83,110)(H,85,101)(H,86,112)(H,87,114)(H,88,113)(H,89,115)(H,90,111)(H,91,116)(H,94,109)(H,102,103)(H,104,105)(H,106,107)(H3,82,84,117)(H2,92,93,100,118)/t44-,54+,55+,56-,57-,58+,59+,60-,61+,67+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Displacement of [125I][LTT]SRIF28 from human cloned sst5 receptor by autoradiography

J Med Chem 51: 4030-7 (2008)


Article DOI: 10.1021/jm701618q
BindingDB Entry DOI: 10.7270/Q22J6CSW
More data for this
Ligand-Target Pair
Somatostatin receptor type 1


(Homo sapiens (Human))		BDBM50243578
PNG
(2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-ami...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1 |r|
Show InChI InChI=1S/C78H100ClN19O20S2/c1-44(99)67-76(116)91-61(74(114)87-55(68(81)108)36-48-9-16-49-6-2-3-7-50(49)32-48)43-120-119-42-60(90-71(111)56(33-45-10-17-51(79)18-11-45)85-63(101)38-95-24-26-96(39-64(102)103)28-30-98(41-66(106)107)31-29-97(27-25-95)40-65(104)105)75(115)89-58(35-46-12-19-52(20-13-46)83-70(110)59-37-62(100)93-78(118)92-59)73(113)88-57(34-47-14-21-53(22-15-47)84-77(82)117)72(112)86-54(69(109)94-67)8-4-5-23-80/h2-3,6-7,9-22,32,44,54-61,67,99H,4-5,8,23-31,33-43,80H2,1H3,(H2,81,108)(H,83,110)(H,85,101)(H,86,112)(H,87,114)(H,88,113)(H,89,115)(H,90,111)(H,91,116)(H,94,109)(H,102,103)(H,104,105)(H,106,107)(H3,82,84,117)(H2,92,93,100,118)/t44-,54+,55+,56-,57-,58+,59+,60-,61+,67+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography

J Med Chem 51: 4030-7 (2008)


Article DOI: 10.1021/jm701618q
BindingDB Entry DOI: 10.7270/Q22J6CSW
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))		BDBM50243578
PNG
(2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-ami...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1 |r|
Show InChI InChI=1S/C78H100ClN19O20S2/c1-44(99)67-76(116)91-61(74(114)87-55(68(81)108)36-48-9-16-49-6-2-3-7-50(49)32-48)43-120-119-42-60(90-71(111)56(33-45-10-17-51(79)18-11-45)85-63(101)38-95-24-26-96(39-64(102)103)28-30-98(41-66(106)107)31-29-97(27-25-95)40-65(104)105)75(115)89-58(35-46-12-19-52(20-13-46)83-70(110)59-37-62(100)93-78(118)92-59)73(113)88-57(34-47-14-21-53(22-15-47)84-77(82)117)72(112)86-54(69(109)94-67)8-4-5-23-80/h2-3,6-7,9-22,32,44,54-61,67,99H,4-5,8,23-31,33-43,80H2,1H3,(H2,81,108)(H,83,110)(H,85,101)(H,86,112)(H,87,114)(H,88,113)(H,89,115)(H,90,111)(H,91,116)(H,94,109)(H,102,103)(H,104,105)(H,106,107)(H3,82,84,117)(H2,92,93,100,118)/t44-,54+,55+,56-,57-,58+,59+,60-,61+,67+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Displacement of [125I][LTT]SRIF28 from human cloned sst4 receptor by autoradiography

J Med Chem 51: 4030-7 (2008)


Article DOI: 10.1021/jm701618q
BindingDB Entry DOI: 10.7270/Q22J6CSW
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))		BDBM50243578
PNG
(2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-ami...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1 |r|
Show InChI InChI=1S/C78H100ClN19O20S2/c1-44(99)67-76(116)91-61(74(114)87-55(68(81)108)36-48-9-16-49-6-2-3-7-50(49)32-48)43-120-119-42-60(90-71(111)56(33-45-10-17-51(79)18-11-45)85-63(101)38-95-24-26-96(39-64(102)103)28-30-98(41-66(106)107)31-29-97(27-25-95)40-65(104)105)75(115)89-58(35-46-12-19-52(20-13-46)83-70(110)59-37-62(100)93-78(118)92-59)73(113)88-57(34-47-14-21-53(22-15-47)84-77(82)117)72(112)86-54(69(109)94-67)8-4-5-23-80/h2-3,6-7,9-22,32,44,54-61,67,99H,4-5,8,23-31,33-43,80H2,1H3,(H2,81,108)(H,83,110)(H,85,101)(H,86,112)(H,87,114)(H,88,113)(H,89,115)(H,90,111)(H,91,116)(H,94,109)(H,102,103)(H,104,105)(H,106,107)(H3,82,84,117)(H2,92,93,100,118)/t44-,54+,55+,56-,57-,58+,59+,60-,61+,67+/m1/s1
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PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Displacement of [125I][LTT]SRIF28 from human cloned sst3 receptor by autoradiography

J Med Chem 51: 4030-7 (2008)


Article DOI: 10.1021/jm701618q
BindingDB Entry DOI: 10.7270/Q22J6CSW
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))		BDBM50243578
PNG
(2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19S)-10-(4-ami...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1 |r|
Show InChI InChI=1S/C78H100ClN19O20S2/c1-44(99)67-76(116)91-61(74(114)87-55(68(81)108)36-48-9-16-49-6-2-3-7-50(49)32-48)43-120-119-42-60(90-71(111)56(33-45-10-17-51(79)18-11-45)85-63(101)38-95-24-26-96(39-64(102)103)28-30-98(41-66(106)107)31-29-97(27-25-95)40-65(104)105)75(115)89-58(35-46-12-19-52(20-13-46)83-70(110)59-37-62(100)93-78(118)92-59)73(113)88-57(34-47-14-21-53(22-15-47)84-77(82)117)72(112)86-54(69(109)94-67)8-4-5-23-80/h2-3,6-7,9-22,32,44,54-61,67,99H,4-5,8,23-31,33-43,80H2,1H3,(H2,81,108)(H,83,110)(H,85,101)(H,86,112)(H,87,114)(H,88,113)(H,89,115)(H,90,111)(H,91,116)(H,94,109)(H,102,103)(H,104,105)(H,106,107)(H3,82,84,117)(H2,92,93,100,118)/t44-,54+,55+,56-,57-,58+,59+,60-,61+,67+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography

J Med Chem 51: 4030-7 (2008)


Article DOI: 10.1021/jm701618q
BindingDB Entry DOI: 10.7270/Q22J6CSW
More data for this
Ligand-Target Pair