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BDBM50304490 CHEMBL611926::H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-Trp-NH-[3',5'-(CF3)2Bzl]

SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=CYKFSGXEZOAASR-RBYRPSCESA-N

Data: 5 KI  3 IC50  3 EC50

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 11 hits for monomerid = 50304490   
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
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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79n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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n/an/an/an/a 36n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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n/an/an/an/a 0.0200n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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n/an/an/an/a 36n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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n/an/a 0.186n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair