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BDBM50038599 4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr(I)-NH2::4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2::CHEMBL405440

SMILES: CN([C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)CCCc1ccc(cc1)N=[N+]=[N-]

InChI Key: InChIKey=MUBQYMJRLHHJFY-HTSIWFDASA-N

Data: 4 KI  1 Kd

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50038599   
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
AVPR1A


(RAT)		BDBM50038599
PNG
(4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro...)
Show SMILES CN([C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)CCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C64H86N20O13/c1-83(54(89)15-5-11-37-16-22-41(23-17-37)81-82-72)51(35-40-20-26-43(86)27-21-40)61(96)80-48(34-38-9-3-2-4-10-38)58(93)75-45(28-29-52(65)87)57(92)79-49(36-53(66)88)59(94)77-46(13-7-31-74-64(70)71)62(97)84-32-8-14-50(84)60(95)76-44(12-6-30-73-63(68)69)56(91)78-47(55(67)90)33-39-18-24-42(85)25-19-39/h2-4,9-10,16-27,44-51,85-86H,5-8,11-15,28-36H2,1H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,75,93)(H,76,95)(H,77,94)(H,78,91)(H,79,92)(H,80,96)(H4,68,69,73)(H4,70,71,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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 0.180n/an/an/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
Inhibition constant for V1a receptor of rat liver membrane

J Med Chem 37: 1841-9 (1994)


BindingDB Entry DOI: 10.7270/Q2R49PST
More data for this
Ligand-Target Pair
AVPR1A


(RAT)		BDBM50038599
PNG
(4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro...)
Show SMILES CN([C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)CCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C64H86N20O13/c1-83(54(89)15-5-11-37-16-22-41(23-17-37)81-82-72)51(35-40-20-26-43(86)27-21-40)61(96)80-48(34-38-9-3-2-4-10-38)58(93)75-45(28-29-52(65)87)57(92)79-49(36-53(66)88)59(94)77-46(13-7-31-74-64(70)71)62(97)84-32-8-14-50(84)60(95)76-44(12-6-30-73-63(68)69)56(91)78-47(55(67)90)33-39-18-24-42(85)25-19-39/h2-4,9-10,16-27,44-51,85-86H,5-8,11-15,28-36H2,1H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,75,93)(H,76,95)(H,77,94)(H,78,91)(H,79,92)(H,80,96)(H4,68,69,73)(H4,70,71,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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 0.460n/an/an/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subty...

J Med Chem 37: 1841-9 (1994)


BindingDB Entry DOI: 10.7270/Q2R49PST
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))		BDBM50038599
PNG
(4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro...)
Show SMILES CN([C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)CCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C64H86N20O13/c1-83(54(89)15-5-11-37-16-22-41(23-17-37)81-82-72)51(35-40-20-26-43(86)27-21-40)61(96)80-48(34-38-9-3-2-4-10-38)58(93)75-45(28-29-52(65)87)57(92)79-49(36-53(66)88)59(94)77-46(13-7-31-74-64(70)71)62(97)84-32-8-14-50(84)60(95)76-44(12-6-30-73-63(68)69)56(91)78-47(55(67)90)33-39-18-24-42(85)25-19-39/h2-4,9-10,16-27,44-51,85-86H,5-8,11-15,28-36H2,1H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,75,93)(H,76,95)(H,77,94)(H,78,91)(H,79,92)(H,80,96)(H4,68,69,73)(H4,70,71,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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 3n/an/an/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
Tested for inhibition constant at V2 receptor of rat kidney membrane

J Med Chem 37: 1841-9 (1994)


BindingDB Entry DOI: 10.7270/Q2R49PST
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)		BDBM50038599
PNG
(4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro...)
Show SMILES CN([C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)CCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C64H86N20O13/c1-83(54(89)15-5-11-37-16-22-41(23-17-37)81-82-72)51(35-40-20-26-43(86)27-21-40)61(96)80-48(34-38-9-3-2-4-10-38)58(93)75-45(28-29-52(65)87)57(92)79-49(36-53(66)88)59(94)77-46(13-7-31-74-64(70)71)62(97)84-32-8-14-50(84)60(95)76-44(12-6-30-73-63(68)69)56(91)78-47(55(67)90)33-39-18-24-42(85)25-19-39/h2-4,9-10,16-27,44-51,85-86H,5-8,11-15,28-36H2,1H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,75,93)(H,76,95)(H,77,94)(H,78,91)(H,79,92)(H,80,96)(H4,68,69,73)(H4,70,71,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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 18n/an/an/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
Tested for inhibition constant at OT receptor of rat mamary glands

J Med Chem 37: 1841-9 (1994)


BindingDB Entry DOI: 10.7270/Q2R49PST
More data for this
Ligand-Target Pair
AVPR1A


(RAT)		BDBM50038599
PNG
(4-N3-C6H4CH2CH2CH2CO-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro...)
Show SMILES CN([C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)CCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C64H86N20O13/c1-83(54(89)15-5-11-37-16-22-41(23-17-37)81-82-72)51(35-40-20-26-43(86)27-21-40)61(96)80-48(34-38-9-3-2-4-10-38)58(93)75-45(28-29-52(65)87)57(92)79-49(36-53(66)88)59(94)77-46(13-7-31-74-64(70)71)62(97)84-32-8-14-50(84)60(95)76-44(12-6-30-73-63(68)69)56(91)78-47(55(67)90)33-39-18-24-42(85)25-19-39/h2-4,9-10,16-27,44-51,85-86H,5-8,11-15,28-36H2,1H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,75,93)(H,76,95)(H,77,94)(H,78,91)(H,79,92)(H,80,96)(H4,68,69,73)(H4,70,71,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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n/an/an/a 0.0400n/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
Tested for dissociation constant at V1a receptor of rat liver membrane

J Med Chem 37: 1841-9 (1994)


BindingDB Entry DOI: 10.7270/Q2R49PST
More data for this
Ligand-Target Pair