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Articleid 50040989

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Substance-P receptor


(GUINEA PIG)		BDBM50403168
PNG
(CHEMBL367312)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc(s1)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H59N9O5S/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46-/m1/s1
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Article
n/an/an/a 39.8n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403166
PNG
(CHEMBL170299)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H59N9O6/c1-31(2)24-42(48(63)56-41(46(52)61)25-32-14-5-3-6-15-32)57-50(65)45(28-35-30-55-39-21-12-10-19-37(35)39)60-49(64)43(26-33-16-7-4-8-17-33)58-51(66)44(59-47(62)40-22-13-23-53-40)27-34-29-54-38-20-11-9-18-36(34)38/h3-12,14-21,29-31,40-45,53-55H,13,22-28H2,1-2H3,(H2,52,61)(H,56,63)(H,57,65)(H,58,66)(H,59,62)(H,60,64)/t40-,41-,42-,43-,44-,45-/m0/s1
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n/an/an/a 398n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403167
PNG
(CHEMBL172794)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc(s1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H59N9O5S/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46+/m1/s1
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n/an/an/a 126n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against Tachykinin receptor 1 in guinea pig myenteric plexus longitudinal muscle st...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403170
PNG
(CHEMBL435717)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc(o1)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H59N9O6/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46-/m1/s1
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n/an/an/a 501n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403165
PNG
(CHEMBL424567)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc([nH]1)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C53H60N10O5/c1-32(2)24-45(52(67)60-43(48(54)64)26-34-16-7-4-8-17-34)63-53(68)46(28-36-30-57-41-21-12-10-19-38(36)41)62-50(65)39(25-33-14-5-3-6-15-33)47-31-58-49(59-47)44(61-51(66)42-22-13-23-55-42)27-35-29-56-40-20-11-9-18-37(35)40/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,64)(H,58,59)(H,60,67)(H,61,66)(H,62,65)(H,63,68)/t39-,42+,43+,44-,45+,46-/m1/s1
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n/an/an/a 200n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50403169
PNG
(CHEMBL405167)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)c1cnc(s1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H59N9O6S/c1-32(2)24-45(52(68)61-44(49(55)65)26-34-16-7-4-8-17-34)62-50(66)39(27-35-29-57-40-20-11-9-18-37(35)40)47-31-59-54(70-47)48(64)43(25-33-14-5-3-6-15-33)60-53(69)46(63-51(67)42-22-13-23-56-42)28-36-30-58-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,56-58H,13,22-28H2,1-2H3,(H2,55,65)(H,60,69)(H,61,68)(H,62,66)(H,63,67)/t39-,42-,43-,44-,45-,46+/m0/s1
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n/an/an/a 1.26E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle str...

Bioorg Med Chem Lett 3: 915-920 (1993)


Article DOI: 10.1016/S0960-894X(00)80692-7
BindingDB Entry DOI: 10.7270/Q2057H3J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%