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BDBM50269184 CHEMBL4064778

SMILES: C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O

InChI Key: InChIKey=KDTMDJNMLUBYLF-WHFCCOPXSA-N

Data: 2 IC50  2 EC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50269184   
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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50269184
PNG
(CHEMBL4064778)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C81H138N28O19/c1-44(111)62(73(125)101-51(26-17-35-95-79(90)91)64(116)99-53(28-29-60(83)113)67(119)97-49(24-15-33-93-77(86)87)65(117)102-54(63(85)115)39-46-19-9-7-10-20-46)106-76(128)81(5,6)107-70(122)52(23-13-14-32-82)98-69(121)57(42-61(84)114)105-75(127)80(3,4)108-71(123)56(40-47-21-11-8-12-22-47)104-68(120)55(41-48-30-36-92-37-31-48)103-66(118)50(25-16-34-94-78(88)89)100-72(124)59-27-18-38-109(59)74(126)58(43-110)96-45(2)112/h30-31,36-37,44,46-47,49-59,62,110-111H,7-29,32-35,38-43,82H2,1-6H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,124)(H,101,125)(H,102,117)(H,103,118)(H,104,120)(H,105,127)(H,106,128)(H,107,122)(H,108,123)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+/m1/s1
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n/an/an/an/a 0.200n/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay

Bioorg Med Chem Lett 27: 3829-3832 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.055
BindingDB Entry DOI: 10.7270/Q2MK6GC2
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50269184
PNG
(CHEMBL4064778)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C81H138N28O19/c1-44(111)62(73(125)101-51(26-17-35-95-79(90)91)64(116)99-53(28-29-60(83)113)67(119)97-49(24-15-33-93-77(86)87)65(117)102-54(63(85)115)39-46-19-9-7-10-20-46)106-76(128)81(5,6)107-70(122)52(23-13-14-32-82)98-69(121)57(42-61(84)114)105-75(127)80(3,4)108-71(123)56(40-47-21-11-8-12-22-47)104-68(120)55(41-48-30-36-92-37-31-48)103-66(118)50(25-16-34-94-78(88)89)100-72(124)59-27-18-38-109(59)74(126)58(43-110)96-45(2)112/h30-31,36-37,44,46-47,49-59,62,110-111H,7-29,32-35,38-43,82H2,1-6H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,124)(H,101,125)(H,102,117)(H,103,118)(H,104,120)(H,105,127)(H,106,128)(H,107,122)(H,108,123)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+/m1/s1
PDB

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n/an/a 0.920n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method

Bioorg Med Chem 25: 5718-5725 (2017)


Article DOI: 10.1016/j.bmc.2017.08.044
BindingDB Entry DOI: 10.7270/Q23X8969
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50269184
PNG
(CHEMBL4064778)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C81H138N28O19/c1-44(111)62(73(125)101-51(26-17-35-95-79(90)91)64(116)99-53(28-29-60(83)113)67(119)97-49(24-15-33-93-77(86)87)65(117)102-54(63(85)115)39-46-19-9-7-10-20-46)106-76(128)81(5,6)107-70(122)52(23-13-14-32-82)98-69(121)57(42-61(84)114)105-75(127)80(3,4)108-71(123)56(40-47-21-11-8-12-22-47)104-68(120)55(41-48-30-36-92-37-31-48)103-66(118)50(25-16-34-94-78(88)89)100-72(124)59-27-18-38-109(59)74(126)58(43-110)96-45(2)112/h30-31,36-37,44,46-47,49-59,62,110-111H,7-29,32-35,38-43,82H2,1-6H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,124)(H,101,125)(H,102,117)(H,103,118)(H,104,120)(H,105,127)(H,106,128)(H,107,122)(H,108,123)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+/m1/s1
PDB

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n/an/an/an/a 0.200n/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 12...

Bioorg Med Chem 25: 5718-5725 (2017)


Article DOI: 10.1016/j.bmc.2017.08.044
BindingDB Entry DOI: 10.7270/Q23X8969
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50269184
PNG
(CHEMBL4064778)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C81H138N28O19/c1-44(111)62(73(125)101-51(26-17-35-95-79(90)91)64(116)99-53(28-29-60(83)113)67(119)97-49(24-15-33-93-77(86)87)65(117)102-54(63(85)115)39-46-19-9-7-10-20-46)106-76(128)81(5,6)107-70(122)52(23-13-14-32-82)98-69(121)57(42-61(84)114)105-75(127)80(3,4)108-71(123)56(40-47-21-11-8-12-22-47)104-68(120)55(41-48-30-36-92-37-31-48)103-66(118)50(25-16-34-94-78(88)89)100-72(124)59-27-18-38-109(59)74(126)58(43-110)96-45(2)112/h30-31,36-37,44,46-47,49-59,62,110-111H,7-29,32-35,38-43,82H2,1-6H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,124)(H,101,125)(H,102,117)(H,103,118)(H,104,120)(H,105,127)(H,106,128)(H,107,122)(H,108,123)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+/m1/s1
PDB

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UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/a 0.920n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis

Bioorg Med Chem Lett 27: 3829-3832 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.055
BindingDB Entry DOI: 10.7270/Q2MK6GC2
More data for this
Ligand-Target Pair