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Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'nishikibe' and Initial = 'm'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.340n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.490n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.510n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.540n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.660n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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0.840n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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1.70n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.70n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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2.60n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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2.80n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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7.70n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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15n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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47n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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102n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M1


(RAT)
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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420n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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540n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141458
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES CCC(CO)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-5-18(15-34)12-20-13-21(37-4)7-8-22(20)28-29(31(35)36)27(19-6-10-24-25(14-19)39-16-38-24)23-9-11-26(32-17(2)3)33-30(23)28/h6-11,13-14,17-18,27-29,34H,5,12,15-16H2,1-4H3,(H,32,33)(H,35,36)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141461
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2,3-dihyd...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(O)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-9-7-21-25(16-4-8-22-23(12-16)38-14-37-22)27(29(34)35)26(28(21)31-24)20-6-5-19(36-3)11-17(20)10-18(33)13-32/h4-9,11-12,15,18,25-27,32-33H,10,13-14H2,1-3H3,(H,30,31)(H,34,35)/t18?,25-,26-,27+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141472
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamin...)
Show SMILES COCC(C)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-26-11-9-23-27(19-6-10-24-25(14-19)39-16-38-24)29(31(34)35)28(30(23)33-26)22-8-7-21(37-5)13-20(22)12-18(3)15-36-4/h6-11,13-14,17-18,27-29H,12,15-16H2,1-5H3,(H,32,33)(H,34,35)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141468
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-dimethy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C32H37N3O6/c1-17(2)33-26-12-10-23-27(19-7-11-24-25(15-19)41-16-40-24)29(32(37)38)28(30(23)34-26)22-9-8-21(39-6)14-20(22)13-18(3)31(36)35(4)5/h7-12,14-15,17-18,27-29H,13,16H2,1-6H3,(H,33,34)(H,37,38)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141475
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)(C)O)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-24-11-9-21-25(17-6-10-22-23(13-17)38-15-37-22)27(29(33)34)26(28(21)32-24)20-8-7-19(36-5)12-18(20)14-30(3,4)35/h6-13,16,25-27,35H,14-15H2,1-5H3,(H,31,32)(H,33,34)/t25-,26-,27+/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141465
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCCO)c1
Show InChI InChI=1S/C29H32N2O6/c1-16(2)30-24-11-9-21-25(18-6-10-22-23(14-18)37-15-36-22)27(29(33)34)26(28(21)31-24)20-8-7-19(35-3)13-17(20)5-4-12-32/h6-11,13-14,16,25-27,32H,4-5,12,15H2,1-3H3,(H,30,31)(H,33,34)/t25-,26-,27+/m0/s1
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n/an/a 0.0220n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141468
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-dimethy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C32H37N3O6/c1-17(2)33-26-12-10-23-27(19-7-11-24-25(15-19)41-16-40-24)29(32(37)38)28(30(23)34-26)22-9-8-21(39-6)14-20(22)13-18(3)31(36)35(4)5/h7-12,14-15,17-18,27-29H,13,16H2,1-6H3,(H,33,34)(H,37,38)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141472
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamin...)
Show SMILES COCC(C)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-26-11-9-23-27(19-6-10-24-25(14-19)39-16-38-24)29(31(34)35)28(30(23)33-26)22-8-7-21(37-5)13-20(22)12-18(3)15-36-4/h6-11,13-14,17-18,27-29H,12,15-16H2,1-5H3,(H,32,33)(H,34,35)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0250n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141471
PNG
((5S,6R,7R)-7-{2-[(Acetyl-methyl-amino)-methyl]-4-m...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CN(C)C(C)=O)c1
Show InChI InChI=1S/C30H33N3O6/c1-16(2)31-25-11-9-22-26(18-6-10-23-24(13-18)39-15-38-23)28(30(35)36)27(29(22)32-25)21-8-7-20(37-5)12-19(21)14-33(4)17(3)34/h6-13,16,26-28H,14-15H2,1-5H3,(H,31,32)(H,35,36)/t26-,27-,28+/m0/s1
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n/an/a 0.0270n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141463
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCO)c1
Show InChI InChI=1S/C28H30N2O6/c1-15(2)29-23-9-7-20-24(17-4-8-21-22(13-17)36-14-35-21)26(28(32)33)25(27(20)30-23)19-6-5-18(34-3)12-16(19)10-11-31/h4-9,12-13,15,24-26,31H,10-11,14H2,1-3H3,(H,29,30)(H,32,33)/t24-,25-,26+/m0/s1
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n/an/a 0.0310n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141467
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC(C)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-10-8-20-25(17-5-9-21-23(11-17)37-14-36-21)27(29(33)34)26(28(20)31-24)19-7-6-18(35-4)12-22(19)38-16(3)13-32/h5-12,15-16,25-27,32H,13-14H2,1-4H3,(H,30,31)(H,33,34)/t16?,25-,26-,27+/m0/s1
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n/an/a 0.0360n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141460
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)CO)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-25-10-8-22-26(18-5-9-23-24(13-18)38-15-37-23)28(30(34)35)27(29(22)32-25)21-7-6-20(36-4)12-19(21)11-17(3)14-33/h5-10,12-13,16-17,26-28,33H,11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t17?,26-,27-,28+/m0/s1
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n/an/a 0.0410n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin B receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141458
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES CCC(CO)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-5-18(15-34)12-20-13-21(37-4)7-8-22(20)28-29(31(35)36)27(19-6-10-24-25(14-19)39-16-38-24)23-9-11-26(32-17(2)3)33-30(23)28/h6-11,13-14,17-18,27-29,34H,5,12,15-16H2,1-4H3,(H,32,33)(H,35,36)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0450n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin B receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141470
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2,4-dimethox...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC)c1
Show InChI InChI=1S/C27H28N2O6/c1-14(2)28-22-10-8-18-23(15-5-9-19-21(11-15)35-13-34-19)25(27(30)31)24(26(18)29-22)17-7-6-16(32-3)12-20(17)33-4/h5-12,14,23-25H,13H2,1-4H3,(H,28,29)(H,30,31)/t23-,24-,25+/m0/s1
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n/an/a 0.0470n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141461
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2,3-dihyd...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(O)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-9-7-21-25(16-4-8-22-23(12-16)38-14-37-22)27(29(34)35)26(28(21)31-24)20-6-5-19(36-3)11-17(20)10-18(33)13-32/h4-9,11-12,15,18,25-27,32-33H,10,13-14H2,1-3H3,(H,30,31)(H,34,35)/t18?,25-,26-,27+/m0/s1
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n/an/a 0.0480n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141467
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC(C)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-10-8-20-25(17-5-9-21-23(11-17)37-14-36-21)27(29(33)34)26(28(20)31-24)19-7-6-18(35-4)12-22(19)38-16(3)13-32/h5-12,15-16,25-27,32H,13-14H2,1-4H3,(H,30,31)(H,33,34)/t16?,25-,26-,27+/m0/s1
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n/an/a 0.0570n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141460
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)CO)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-25-10-8-22-26(18-5-9-23-24(13-18)38-15-37-23)28(30(34)35)27(29(22)32-25)21-7-6-20(36-4)12-19(21)11-17(3)14-33/h5-10,12-13,16-17,26-28,33H,11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t17?,26-,27-,28+/m0/s1
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n/an/a 0.0590n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141473
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-hydroxymet...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CO)c1
Show InChI InChI=1S/C27H28N2O6/c1-14(2)28-22-9-7-19-23(15-4-8-20-21(11-15)35-13-34-20)25(27(31)32)24(26(19)29-22)18-6-5-17(33-3)10-16(18)12-30/h4-11,14,23-25,30H,12-13H2,1-3H3,(H,28,29)(H,31,32)/t23-,24-,25+/m0/s1
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n/an/a 0.0620n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141457
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCC(C)(C)O)c1
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-25-11-9-22-26(19-6-10-23-24(15-19)39-16-38-23)28(30(34)35)27(29(22)33-25)21-8-7-20(37-5)14-18(21)12-13-31(3,4)36/h6-11,14-15,17,26-28,36H,12-13,16H2,1-5H3,(H,32,33)(H,34,35)/t26-,27-,28+/m0/s1
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n/an/a 0.0650n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119678
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamino-7-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-14(2)27-21-11-9-18-22(16-6-10-19-20(12-16)33-13-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-3)8-5-15/h4-12,14,22-24H,13H2,1-3H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141459
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-isopropoxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC(C)C)c1
Show InChI InChI=1S/C29H32N2O6/c1-15(2)30-24-11-9-20-25(17-6-10-21-23(12-17)36-14-35-21)27(29(32)33)26(28(20)31-24)19-8-7-18(34-5)13-22(19)37-16(3)4/h6-13,15-16,25-27H,14H2,1-5H3,(H,30,31)(H,32,33)/t25-,26-,27+/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119676
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2...)
Show SMILES CCCNc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H26N2O5/c1-3-12-27-21-11-9-18-22(16-6-10-19-20(13-16)33-14-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119665
PNG
(5-Benzo[1,3]dioxol-5-yl-2-but-3-enyl-7-(4-methoxy-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CCC=C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H25NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h3,6-14,23-25H,1,4-5,15H2,2H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119671
PNG
(5-Benzo[1,3]dioxol-5-yl-2-butyl-7-(4-methoxy-pheny...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H27NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h6-14,23-25H,3-5,15H2,1-2H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141469
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-hydroxy-4-...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(O)c1
Show InChI InChI=1S/C26H26N2O6/c1-13(2)27-21-9-7-17-22(14-4-8-19-20(10-14)34-12-33-19)24(26(30)31)23(25(17)28-21)16-6-5-15(32-3)11-18(16)29/h4-11,13,22-24,29H,12H2,1-3H3,(H,27,28)(H,30,31)/t22-,23-,24+/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
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