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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'hedberg' and Initial = 'a'   
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
Angiotensin II AT1B


(RAT)
BDBM50004154
PNG
(2-Butyl-4-chloro-6-methyl-1-[2'-(1H-tetrazol-5-yl)...)
Show SMILES CCCCC1=NC(Cl)=C(C(C)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(O)=O |c:7,t:4|
Show InChI InChI=1S/C24H25ClN6O2/c1-3-4-9-20-26-22(25)21(24(32)33)15(2)31(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,32,33)(H,27,28,29,30)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004155
PNG
(2-Butyl-6-chloro-4,4-dimethyl-1-[2'-(1H-tetrazol-5...)
Show SMILES CCCCC1=NC(C)(C)C(C(=O)OCC)=C(Cl)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4,14|
Show InChI InChI=1S/C27H31ClN6O2/c1-5-7-12-22-29-27(3,4)23(26(35)36-6-2)24(28)34(22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)25-30-32-33-31-25/h8-11,13-16H,5-7,12,17H2,1-4H3,(H,30,31,32,33)
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50018531
PNG
((Z)-7-[(S)-6-((E)-(S)-3-Hydroxy-oct-1-enyl)-2-oxa-...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19?,20-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM81997
PNG
(CAS_114865 | NSC_114865 | U44069)
Show SMILES CCCCCC(O)C=CC1C2COC(C2)C1CC=CCCCC(O)=O |w:7.6,17.18,TLB:16:15:14:12.11,THB:8:9:14:12.11|
Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)
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4.40n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50008781
PNG
(7-(3-(2-ethyl-N-phenylhydrazinecarboxamide)-7-oxa-...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18+,19?/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50002805
PNG
((daltroban){4-[2-(4-Chloro-benzenesulfonylamino)-e...)
Show SMILES OC(=O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
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5.43n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM81997
PNG
(CAS_114865 | NSC_114865 | U44069)
Show SMILES CCCCCC(O)C=CC1C2COC(C2)C1CC=CCCCC(O)=O |w:7.6,17.18,TLB:16:15:14:12.11,THB:8:9:14:12.11|
Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)
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7.10n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50008781
PNG
(7-(3-(2-ethyl-N-phenylhydrazinecarboxamide)-7-oxa-...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18+,19?/m1/s1
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7.34n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004164
PNG
(2-Butyl-4-chloro-6-methyl-1-[2'-(1H-tetrazol-5-yl)...)
Show SMILES CCCCC1=NC(Cl)=C(C(C)N1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1)C(=O)OCC |c:7,t:4|
Show InChI InChI=1S/C26H28ClN6O2/c1-4-6-11-22-28-24(27)23(26(34)35-5-2)17(3)33(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-29-31-32-30-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3/q-1
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8.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50406795
PNG
(Cozaar | LOSARTAN POTASSIUM)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro antagonistic potency against angiotensin II receptor using [125I]- Sar,Ile8-angiotensin II as the radioligand in rat adrenal cortical membra...


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50002805
PNG
((daltroban){4-[2-(4-Chloro-benzenesulfonylamino)-e...)
Show SMILES OC(=O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
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11.3n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50018531
PNG
((Z)-7-[(S)-6-((E)-(S)-3-Hydroxy-oct-1-enyl)-2-oxa-...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19?,20-/m1/s1
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18.7n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM81998
PNG
(CAS_119571 | NSC_119571 | SQ 30741)
Show SMILES CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(O)=O |w:22.23,TLB:13:14:16.17:19,THB:21:20:16.17:19|
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)
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28.3n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM81999
PNG
(CAS_3036123 | NSC_3036123 | SQ 28668)
Show SMILES CC(C(O)C=CC1C2CCC(O2)C1CC=CCCCC(O)=O)c1ccccc1 |w:4.3,14.15,TLB:5:6:8.9:11,THB:13:12:8.9:11|
Show InChI InChI=1S/C24H32O4/c1-17(18-9-5-4-6-10-18)21(25)14-13-20-19(22-15-16-23(20)28-22)11-7-2-3-8-12-24(26)27/h2,4-7,9-10,13-14,17,19-23,25H,3,8,11-12,15-16H2,1H3,(H,26,27)
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31.8n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004153
PNG
(2-Butyl-1-(2'-carboxy-biphenyl-4-ylmethyl)-4-chlor...)
Show SMILES CCCCC1=NC(Cl)=C(C(C)N1Cc1ccc(cc1)-c1ccccc1C(O)=O)C(=O)OCC |c:7,t:4|
Show InChI InChI=1S/C26H29ClN2O4/c1-4-6-11-22-28-24(27)23(26(32)33-5-2)17(3)29(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31)
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41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50281270
PNG
(Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-8-me...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2cc(OC)ccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H28N2O5S/c1-15(26)30-21-22(16-6-8-17(28-4)9-7-16)31-20-14-18(29-5)10-11-19(20)25(23(21)27)13-12-24(2)3/h6-11,14,21-22H,12-13H2,1-5H3/t21-,22+/m1/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from L-type calcium channel of guinea pig striated muscle


Bioorg Med Chem Lett 3: 2797-2800 (1993)


Article DOI: 10.1016/S0960-894X(01)80767-8
BindingDB Entry DOI: 10.7270/Q2FN164V
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM81998
PNG
(CAS_119571 | NSC_119571 | SQ 30741)
Show SMILES CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(O)=O |w:22.23,TLB:13:14:16.17:19,THB:21:20:16.17:19|
Show InChI InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)
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49.6n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004160
PNG
(CHEMBL145036 | Sodium; 4'-(2-butyl-6-chloro-5-etho...)
Show SMILES CCCCC1=NC(C)(C)C(C(=O)OCC)=C(Cl)N1Cc1ccc(cc1)-c1ccccc1C([O-])=O |t:4,14|
Show InChI InChI=1S/C27H31ClN2O4/c1-5-7-12-22-29-27(3,4)23(26(33)34-6-2)24(28)30(22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)25(31)32/h8-11,13-16H,5-7,12,17H2,1-4H3,(H,31,32)/p-1
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58n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM81999
PNG
(CAS_3036123 | NSC_3036123 | SQ 28668)
Show SMILES CC(C(O)C=CC1C2CCC(O2)C1CC=CCCCC(O)=O)c1ccccc1 |w:4.3,14.15,TLB:5:6:8.9:11,THB:13:12:8.9:11|
Show InChI InChI=1S/C24H32O4/c1-17(18-9-5-4-6-10-18)21(25)14-13-20-19(22-15-16-23(20)28-22)11-7-2-3-8-12-24(26)27/h2,4-7,9-10,13-14,17,19-23,25H,3,8,11-12,15-16H2,1H3,(H,26,27)
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72.7n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004163
PNG
(CHEMBL342287 | Sodium; 4'-(2-butyl-5-ethoxycarbony...)
Show SMILES CCCCc1ncc(C(=O)OCC)c(=O)n1Cc1ccc(cc1)-c1ccccc1C([O-])=O
Show InChI InChI=1S/C25H26N2O5/c1-3-5-10-22-26-15-21(25(31)32-4-2)23(28)27(22)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24(29)30/h6-9,11-15H,3-5,10,16H2,1-2H3,(H,29,30)/p-1
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82n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50281272
PNG
((2R,3S)-5-(2-Dimethylamino-ethyl)-8-methoxy-2-(4-m...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2cc(OC)ccc2N(CCN(C)C)C(=O)[C@@H]1C
Show InChI InChI=1S/C22H28N2O3S/c1-15-21(16-6-8-17(26-4)9-7-16)28-20-14-18(27-5)10-11-19(20)24(22(15)25)13-12-23(2)3/h6-11,14-15,21H,12-13H2,1-5H3/t15-,21-/m1/s1
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85n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from L-type calcium channel of guinea pig striated muscle


Bioorg Med Chem Lett 3: 2797-2800 (1993)


Article DOI: 10.1016/S0960-894X(01)80767-8
BindingDB Entry DOI: 10.7270/Q2FN164V
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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95n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro antagonistic potency against angiotensin II receptor using [125I]- Sar,Ile8-angiotensin II as the radioligand in rat adrenal cortical membra...


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004162
PNG
(CHEMBL145276 | Sodium; 4'-(2-butyl-5-ethoxycarbony...)
Show SMILES CCCCc1nc(C)c(C(=O)OCC)c(=O)n1Cc1ccc(cc1)-c1ccccc1C([O-])=O
Show InChI InChI=1S/C26H28N2O5/c1-4-6-11-22-27-17(3)23(26(32)33-5-2)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)/p-1
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150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004156
PNG
(2-Butyl-1-(2'-carboxy-biphenyl-4-ylmethyl)-4-(4-ch...)
Show SMILES CCCCC1=NC(=C(C(C)N1Cc1ccc(cc1)-c1ccccc1C(O)=O)C(=O)OCC)c1ccc(Cl)cc1 |c:6,t:4|
Show InChI InChI=1S/C32H33ClN2O4/c1-4-6-11-28-34-30(24-16-18-25(33)19-17-24)29(32(38)39-5-2)21(3)35(28)20-22-12-14-23(15-13-22)26-9-7-8-10-27(26)31(36)37/h7-10,12-19,21H,4-6,11,20H2,1-3H3,(H,36,37)
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190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from L-type calcium channel of guinea pig striated muscle


Bioorg Med Chem Lett 3: 2797-2800 (1993)


Article DOI: 10.1016/S0960-894X(01)80767-8
BindingDB Entry DOI: 10.7270/Q2FN164V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50016388
PNG
(5-(2-Dimethylamino-ethyl)-4-methyl-2-(3-nitro-phen...)
Show SMILES COC(=O)C1=C(C)N(CCN(C)C)c2ccccc2SC1c1cccc(c1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C22H25N3O4S/c1-15-20(22(26)29-4)21(16-8-7-9-17(14-16)25(27)28)30-19-11-6-5-10-18(19)24(15)13-12-23(2)3/h5-11,14,21H,12-13H2,1-4H3
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505n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-diltiazem binding to calcium channels of guinea pig myocardium


J Med Chem 30: 635-40 (1987)


BindingDB Entry DOI: 10.7270/Q25B01G9
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50281271
PNG
((2R,3S)-5-(2-Dimethylamino-ethyl)-2-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1C
Show InChI InChI=1S/C21H26N2O2S/c1-15-20(16-9-11-17(25-4)12-10-16)26-19-8-6-5-7-18(19)23(21(15)24)14-13-22(2)3/h5-12,15,20H,13-14H2,1-4H3/t15-,20-/m1/s1
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540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from L-type calcium channel of guinea pig striated muscle


Bioorg Med Chem Lett 3: 2797-2800 (1993)


Article DOI: 10.1016/S0960-894X(01)80767-8
BindingDB Entry DOI: 10.7270/Q2FN164V
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50000383
PNG
((3R,4R)-1-(2-Dimethylamino-ethyl)-4-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)[C@@H]1Cc2ccccc2N(CCN(C)C)C(=O)[C@@H]1C
Show InChI InChI=1S/C22H28N2O2/c1-16-20(17-9-11-19(26-4)12-10-17)15-18-7-5-6-8-21(18)24(22(16)25)14-13-23(2)3/h5-12,16,20H,13-15H2,1-4H3/t16-,20-/m1/s1
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650n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from L-type calcium channel of guinea pig striated muscle


Bioorg Med Chem Lett 3: 2797-2800 (1993)


Article DOI: 10.1016/S0960-894X(01)80767-8
BindingDB Entry DOI: 10.7270/Q2FN164V
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004157
PNG
(2-Butyl-1-(2'-carboxy-biphenyl-4-ylmethyl)-6-methy...)
Show SMILES CCCCC1=NC(=C(C(C)N1Cc1ccc(cc1)-c1ccccc1C(O)=O)C(=O)OCC)c1ccccc1 |c:6,t:4|
Show InChI InChI=1S/C32H34N2O4/c1-4-6-16-28-33-30(25-12-8-7-9-13-25)29(32(37)38-5-2)22(3)34(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)31(35)36/h7-15,17-20,22H,4-6,16,21H2,1-3H3,(H,35,36)
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850n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004158
PNG
(2-Butyl-1-(2'-carboxy-biphenyl-4-ylmethyl)-4,6-dim...)
Show SMILES CCCCC1=NC(C)=C(C(C)N1Cc1ccc(cc1)-c1ccccc1C(O)=O)C(=O)OCC |c:7,t:4|
Show InChI InChI=1S/C27H32N2O4/c1-5-7-12-24-28-18(3)25(27(32)33-6-2)19(4)29(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(30)31/h8-11,13-16,19H,5-7,12,17H2,1-4H3,(H,30,31)
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990n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50002765
PNG
(BM 13177 | BM-13177 | CHEMBL8273 | Sulotroban | [4...)
Show SMILES OC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)
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1.40E+3n/an/an/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 245: 786-92 (1988)


BindingDB Entry DOI: 10.7270/Q2D21W4Z
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004159
PNG
(CHEMBL343622 | Sodium; 4'-(2-butyl-4-chloro-5-etho...)
Show SMILES CCCCC1=NC(Cl)=C(C(N1Cc1ccc(cc1)-c1ccccc1C([O-])=O)c1ccccc1)C(=O)OCC |c:7,t:4|
Show InChI InChI=1S/C31H31ClN2O4/c1-3-5-15-26-33-29(32)27(31(37)38-4-2)28(23-11-7-6-8-12-23)34(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)30(35)36/h6-14,16-19,28H,3-5,15,20H2,1-2H3,(H,35,36)/p-1
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1.43E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004165
PNG
(CHEMBL144952 | Sodium; 4'-(2-butyl-5-ethoxycarbony...)
Show SMILES CCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(=O)n1Cc1ccc(cc1)-c1ccccc1C([O-])=O
Show InChI InChI=1S/C31H30N2O5/c1-3-5-15-26-32-28(23-11-7-6-8-12-23)27(31(37)38-4-2)29(34)33(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)30(35)36/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,35,36)/p-1
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1.60E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50016385
PNG
(4-Methyl-2-(3-nitro-phenyl)-2,5-dihydro-benzo[b][1...)
Show SMILES COC(=[OH+])C1=C(C)[N-]c2ccccc2SC1c1cccc(c1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C18H16N2O4S/c1-11-16(18(21)24-2)17(12-6-5-7-13(10-12)20(22)23)25-15-9-4-3-8-14(15)19-11/h3-10,17H,1-2H3,(H,19,21)
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reduction in amplitude of calcium-dependent slow-response action potential by blocking voltage sensitive calcium channel


J Med Chem 30: 635-40 (1987)


BindingDB Entry DOI: 10.7270/Q25B01G9
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50406400
PNG
(CHEMBL301098)
Show SMILES C[C@H]([C@H](O)\C=C\C1C2CCC(O2)C1C\C=C/CCCC(O)=O)c1ccccc1 |THB:13:12:11:8.9,5:6:11:8.9|
Show InChI InChI=1S/C24H32O4/c1-17(18-9-5-4-6-10-18)21(25)14-13-20-19(22-15-16-23(20)28-22)11-7-2-3-8-12-24(26)27/h2,4-7,9-10,13-14,17,19-23,25H,3,8,11-12,15-16H2,1H3,(H,26,27)/b7-2-,14-13+/t17-,19?,20?,21+,22?,23?/m0/s1
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n/an/a 1.98E+3n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against Thromboxane A2 receptor in guinea pig trachea in the presence of 9,11-azo-PGH2


J Med Chem 33: 1741-8 (1990)


BindingDB Entry DOI: 10.7270/Q2222VZK
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50279795
PNG
(CHEMBL438027 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C106H153N25O32S5/c1-11-53(7)84(104(160)122-73(106(162)163)37-58-41-110-63-23-17-16-22-61(58)63)131-105(161)85(54(8)12-2)130-96(152)72(40-82(140)141)116-86(142)55(9)112-91(147)70(38-59-42-109-50-111-59)119-100(156)77-47-166-165-46-62(108)87(143)123-74(43-132)99(155)128-78-48-167-168-49-79(102(158)129-83(52(5)6)103(159)121-69(36-57-25-27-60(135)28-26-57)93(149)118-68(94(150)127-77)35-56-20-14-13-15-21-56)126-89(145)65(29-30-80(136)137)114-88(144)64(24-18-19-32-107)113-95(151)71(39-81(138)139)120-90(146)66(31-33-164-10)115-92(148)67(34-51(3)4)117-97(153)75(44-133)124-98(154)76(45-134)125-101(78)157/h13-17,20-23,25-28,41-42,50-55,62,64-79,83-85,110,132-135H,11-12,18-19,24,29-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,151)(H,114,144)(H,115,148)(H,116,142)(H,117,153)(H,118,149)(H,119,156)(H,120,146)(H,121,159)(H,122,160)(H,123,143)(H,124,154)(H,125,157)(H,126,145)(H,127,150)(H,128,155)(H,129,158)(H,130,152)(H,131,161)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t53-,54-,55-,62+,64-,65+,66-,67+,68+,69-,70-,71+,72-,73-,74+,75-,76+,77+,78-,79-,83+,84-,85-/m0/s1
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n/an/an/a 1.91E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50279788
PNG
(CHEMBL409171 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C106H153N25O32S5/c1-11-54(8)85(105(161)123-74(106(162)163)37-58-41-110-63-22-16-15-21-61(58)63)131-86(142)55(9)112-91(147)72(39-82(138)139)121-93(149)68(34-52(4)5)116-96(152)71(38-59-42-109-50-111-59)119-101(157)78-47-166-165-46-62(108)87(143)124-75(43-132)100(156)129-79-48-167-168-49-80(103(159)130-84(53(6)7)104(160)122-70(36-57-24-26-60(135)27-25-57)94(150)118-69(95(151)128-78)35-56-19-13-12-14-20-56)127-89(145)65(28-29-81(136)137)114-88(144)64(23-17-18-31-107)113-97(153)73(40-83(140)141)120-90(146)66(30-32-164-10)115-92(148)67(33-51(2)3)117-98(154)76(44-133)125-99(155)77(45-134)126-102(79)158/h12-16,19-22,24-27,41-42,50-55,62,64-80,84-85,110,132-135H,11,17-18,23,28-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,153)(H,114,144)(H,115,148)(H,116,152)(H,117,154)(H,118,150)(H,119,157)(H,120,146)(H,121,149)(H,122,160)(H,123,161)(H,124,143)(H,125,155)(H,126,158)(H,127,145)(H,128,151)(H,129,156)(H,130,159)(H,131,142)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t54-,55-,62+,64-,65+,66-,67+,68-,69+,70-,71-,72-,73+,74-,75+,76-,77+,78+,79-,80-,84+,85-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/an/a 3.12E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50279792
PNG
(CHEMBL412467 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C107H155N25O32S5/c1-11-54(7)85(105(161)124-75(107(163)164)38-59-42-111-64-23-17-16-22-62(59)64)132-106(162)86(55(8)12-2)131-98(154)74(41-84(141)142)123-93(149)69(35-53(5)6)118-96(152)72(39-60-43-110-51-112-60)121-103(159)80-49-167-166-47-63(109)88(144)125-76(44-133)101(157)130-81-50-169-168-48-79(102(158)113-56(9)87(143)117-70(37-58-25-27-61(136)28-26-58)94(150)120-71(95(151)129-80)36-57-20-14-13-15-21-57)128-90(146)66(29-30-82(137)138)115-89(145)65(24-18-19-32-108)114-97(153)73(40-83(139)140)122-91(147)67(31-33-165-10)116-92(148)68(34-52(3)4)119-99(155)77(45-134)126-100(156)78(46-135)127-104(81)160/h13-17,20-23,25-28,42-43,51-56,63,65-81,85-86,111,133-136H,11-12,18-19,24,29-41,44-50,108-109H2,1-10H3,(H,110,112)(H,113,158)(H,114,153)(H,115,145)(H,116,148)(H,117,143)(H,118,152)(H,119,155)(H,120,150)(H,121,159)(H,122,147)(H,123,149)(H,124,161)(H,125,144)(H,126,156)(H,127,160)(H,128,146)(H,129,151)(H,130,157)(H,131,154)(H,132,162)(H,137,138)(H,139,140)(H,141,142)(H,163,164)/t54-,55-,56+,63+,65-,66+,67-,68+,69-,70-,71+,72-,73+,74-,75-,76+,77-,78+,79-,80+,81-,85-,86-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/an/a 1.39E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50279789
PNG
(CHEMBL409577 | Endothelin derivative)
Show SMILES CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C110H163N25O32S2/c1-14-17-28-69-95(151)125-77(44-85(142)143)101(157)119-70(30-23-24-37-111)94(150)120-71(35-36-84(140)141)93(149)116-60(13)91(147)133-87(56(8)9)107(163)127-75(41-62-31-33-65(139)34-32-62)98(154)123-74(40-61-25-19-18-20-26-61)99(155)132-83(52-169-168-51-67(112)92(148)130-80(48-136)103(159)117-59(12)90(146)129-81(49-137)105(161)131-82(50-138)104(160)122-72(38-54(4)5)96(152)118-69)106(162)124-76(43-64-47-113-53-115-64)100(156)121-73(39-55(6)7)97(153)126-78(45-86(144)145)102(158)134-89(58(11)16-3)109(165)135-88(57(10)15-2)108(164)128-79(110(166)167)42-63-46-114-68-29-22-21-27-66(63)68/h18-22,25-27,29,31-34,46-47,53-60,67,69-83,87-89,114,136-139H,14-17,23-24,28,30,35-45,48-52,111-112H2,1-13H3,(H,113,115)(H,116,149)(H,117,159)(H,118,152)(H,119,157)(H,120,150)(H,121,156)(H,122,160)(H,123,154)(H,124,162)(H,125,151)(H,126,153)(H,127,163)(H,128,164)(H,129,146)(H,130,148)(H,131,161)(H,132,155)(H,133,147)(H,134,158)(H,135,165)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t57-,58-,59-,60-,67+,69-,70-,71+,72+,73-,74+,75-,76-,77+,78-,79-,80+,81+,82-,83+,87+,88-,89-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
n/an/an/a 0.350n/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50279790
PNG
(CHEMBL414286 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O31S5/c1-13-56(9)87(107(162)126-77(109(164)165)40-61-44-113-66-25-19-18-24-64(61)66)134-108(163)88(57(10)14-2)133-100(155)76(43-85(142)143)124-95(150)71(37-54(5)6)119-98(153)74(41-62-45-112-52-114-62)122-103(158)81-50-168-167-48-65(111)90(145)115-58(11)89(144)129-80-49-169-170-51-82(105(160)132-86(55(7)8)106(161)125-73(39-60-27-29-63(137)30-28-60)96(151)121-72(97(152)131-81)38-59-22-16-15-17-23-59)130-92(147)68(31-32-83(138)139)117-91(146)67(26-20-21-34-110)116-99(154)75(42-84(140)141)123-93(148)69(33-35-166-12)118-94(149)70(36-53(3)4)120-101(156)78(46-135)127-102(157)79(47-136)128-104(80)159/h15-19,22-25,27-30,44-45,52-58,65,67-82,86-88,113,135-137H,13-14,20-21,26,31-43,46-51,110-111H2,1-12H3,(H,112,114)(H,115,145)(H,116,154)(H,117,146)(H,118,149)(H,119,153)(H,120,156)(H,121,151)(H,122,158)(H,123,148)(H,124,150)(H,125,161)(H,126,162)(H,127,157)(H,128,159)(H,129,144)(H,130,147)(H,131,152)(H,132,160)(H,133,155)(H,134,163)(H,138,139)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67-,68+,69-,70+,71-,72+,73-,74-,75+,76-,77-,78-,79+,80-,81+,82-,86+,87-,88-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/an/a 409n/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50279791
PNG
(CHEMBL442316 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C108H159N25O30S5/c1-13-56(9)86(106(160)124-76(108(162)163)40-61-43-112-66-25-19-18-24-64(61)66)133-107(161)87(57(10)14-2)132-88(142)58(11)114-93(147)70(36-53(3)4)118-97(151)74(41-62-44-111-52-113-62)121-102(156)80-49-166-165-48-65(110)89(143)125-77(45-134)101(155)130-81-50-167-168-51-82(104(158)131-85(55(7)8)105(159)123-73(39-60-27-29-63(137)30-28-60)95(149)120-72(96(150)129-80)38-59-22-16-15-17-23-59)128-91(145)68(31-32-83(138)139)116-90(144)67(26-20-21-34-109)115-98(152)75(42-84(140)141)122-92(146)69(33-35-164-12)117-94(148)71(37-54(5)6)119-99(153)78(46-135)126-100(154)79(47-136)127-103(81)157/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-87,112,134-137H,13-14,20-21,26,31-42,45-51,109-110H2,1-12H3,(H,111,113)(H,114,147)(H,115,152)(H,116,144)(H,117,148)(H,118,151)(H,119,153)(H,120,149)(H,121,156)(H,122,146)(H,123,159)(H,124,160)(H,125,143)(H,126,154)(H,127,157)(H,128,145)(H,129,150)(H,130,155)(H,131,158)(H,132,142)(H,133,161)(H,138,139)(H,140,141)(H,162,163)/t56-,57-,58-,65+,67-,68+,69-,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80+,81-,82-,85+,86-,87-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
n/an/an/a 80n/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50279790
PNG
(CHEMBL414286 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O31S5/c1-13-56(9)87(107(162)126-77(109(164)165)40-61-44-113-66-25-19-18-24-64(61)66)134-108(163)88(57(10)14-2)133-100(155)76(43-85(142)143)124-95(150)71(37-54(5)6)119-98(153)74(41-62-45-112-52-114-62)122-103(158)81-50-168-167-48-65(111)90(145)115-58(11)89(144)129-80-49-169-170-51-82(105(160)132-86(55(7)8)106(161)125-73(39-60-27-29-63(137)30-28-60)96(151)121-72(97(152)131-81)38-59-22-16-15-17-23-59)130-92(147)68(31-32-83(138)139)117-91(146)67(26-20-21-34-110)116-99(154)75(42-84(140)141)123-93(148)69(33-35-166-12)118-94(149)70(36-53(3)4)120-101(156)78(46-135)127-102(157)79(47-136)128-104(80)159/h15-19,22-25,27-30,44-45,52-58,65,67-82,86-88,113,135-137H,13-14,20-21,26,31-43,46-51,110-111H2,1-12H3,(H,112,114)(H,115,145)(H,116,154)(H,117,146)(H,118,149)(H,119,153)(H,120,156)(H,121,151)(H,122,158)(H,123,148)(H,124,150)(H,125,161)(H,126,162)(H,127,157)(H,128,159)(H,129,144)(H,130,147)(H,131,152)(H,132,160)(H,133,155)(H,134,163)(H,138,139)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67-,68+,69-,70+,71-,72+,73-,74-,75+,76-,77-,78-,79+,80-,81+,82-,86+,87-,88-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/an/a 9.60n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50279791
PNG
(CHEMBL442316 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C108H159N25O30S5/c1-13-56(9)86(106(160)124-76(108(162)163)40-61-43-112-66-25-19-18-24-64(61)66)133-107(161)87(57(10)14-2)132-88(142)58(11)114-93(147)70(36-53(3)4)118-97(151)74(41-62-44-111-52-113-62)121-102(156)80-49-166-165-48-65(110)89(143)125-77(45-134)101(155)130-81-50-167-168-51-82(104(158)131-85(55(7)8)105(159)123-73(39-60-27-29-63(137)30-28-60)95(149)120-72(96(150)129-80)38-59-22-16-15-17-23-59)128-91(145)68(31-32-83(138)139)116-90(144)67(26-20-21-34-109)115-98(152)75(42-84(140)141)122-92(146)69(33-35-164-12)117-94(148)71(37-54(5)6)119-99(153)78(46-135)126-100(154)79(47-136)127-103(81)157/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-87,112,134-137H,13-14,20-21,26,31-42,45-51,109-110H2,1-12H3,(H,111,113)(H,114,147)(H,115,152)(H,116,144)(H,117,148)(H,118,151)(H,119,153)(H,120,149)(H,121,156)(H,122,146)(H,123,159)(H,124,160)(H,125,143)(H,126,154)(H,127,157)(H,128,145)(H,129,150)(H,130,155)(H,131,158)(H,132,142)(H,133,161)(H,138,139)(H,140,141)(H,162,163)/t56-,57-,58-,65+,67-,68+,69-,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80+,81-,82-,85+,86-,87-/m0/s1
Reactome pathway
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UniProtKB/SwissProt

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UniChem
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n/an/an/a 0.700n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50279795
PNG
(CHEMBL438027 | Endothelin derivative)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C106H153N25O32S5/c1-11-53(7)84(104(160)122-73(106(162)163)37-58-41-110-63-23-17-16-22-61(58)63)131-105(161)85(54(8)12-2)130-96(152)72(40-82(140)141)116-86(142)55(9)112-91(147)70(38-59-42-109-50-111-59)119-100(156)77-47-166-165-46-62(108)87(143)123-74(43-132)99(155)128-78-48-167-168-49-79(102(158)129-83(52(5)6)103(159)121-69(36-57-25-27-60(135)28-26-57)93(149)118-68(94(150)127-77)35-56-20-14-13-15-21-56)126-89(145)65(29-30-80(136)137)114-88(144)64(24-18-19-32-107)113-95(151)71(39-81(138)139)120-90(146)66(31-33-164-10)115-92(148)67(34-51(3)4)117-97(153)75(44-133)124-98(154)76(45-134)125-101(78)157/h13-17,20-23,25-28,41-42,50-55,62,64-79,83-85,110,132-135H,11-12,18-19,24,29-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,151)(H,114,144)(H,115,148)(H,116,142)(H,117,153)(H,118,149)(H,119,156)(H,120,146)(H,121,159)(H,122,160)(H,123,143)(H,124,154)(H,125,157)(H,126,145)(H,127,150)(H,128,155)(H,129,158)(H,130,152)(H,131,161)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t53-,54-,55-,62+,64-,65+,66-,67+,68+,69-,70-,71+,72-,73-,74+,75-,76+,77+,78-,79-,83+,84-,85-/m0/s1
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n/an/an/a 6.60n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50449470
PNG
(CHEMBL125377)
Show SMILES [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)Nc1ccccc1)C(C)(C)C |c:11|
Show InChI InChI=1S/C43H54N2O13/c1-22-26(56-37(52)31(49)33(39(3,4)5)45-38(53)44-25-17-13-10-14-18-25)20-43(54)35(57-36(51)24-15-11-9-12-16-24)32-41(8,34(50)30(48)29(22)40(43,6)7)27(47)19-28-42(32,21-55-28)58-23(2)46/h9-18,26-28,30-33,35,47-49,54H,19-21H2,1-8H3,(H2,44,45,53)/t26-,27-,28+,30+,31+,32-,33+,35-,41+,42-,43+/m0/s1
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n/an/an/a 3.92E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand


Bioorg Med Chem Lett 1: 33-38 (1991)


Article DOI: 10.1016/S0960-894X(01)81085-4
BindingDB Entry DOI: 10.7270/Q2QV3N0R
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50010072
PNG
(CHEMBL318673 | [3-(5-oxabicyclo[2.2.1],3-formaldeh...)
Show SMILES OC(=O)COc1cccc(CC2C3CCC(O3)C2C=NNC(=O)Nc2ccccc2)c1 |w:19.21,THB:18:17:16:14.13|
Show InChI InChI=1S/C23H25N3O5/c27-22(28)14-30-17-8-4-5-15(11-17)12-18-19(21-10-9-20(18)31-21)13-24-26-23(29)25-16-6-2-1-3-7-16/h1-8,11,13,18-21H,9-10,12,14H2,(H,27,28)(H2,25,26,29)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes


J Med Chem 34: 2882-91 (1991)


BindingDB Entry DOI: 10.7270/Q2CJ8CFZ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50010073
PNG
(3-(2-{3-[(E)-Phenylcarbamoylmethylimino-amino]-7-o...)
Show SMILES OC(=O)CCc1ccccc1CC1C2CCC(O2)C1C=NNC(=O)Nc1ccccc1 |w:20.23,THB:19:18:17:15.14|
Show InChI InChI=1S/C24H27N3O4/c28-23(29)13-10-16-6-4-5-7-17(16)14-19-20(22-12-11-21(19)31-22)15-25-27-24(30)26-18-8-2-1-3-9-18/h1-9,15,19-22H,10-14H2,(H,28,29)(H2,26,27,30)
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n/an/an/a 1n/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes


J Med Chem 34: 2882-91 (1991)


BindingDB Entry DOI: 10.7270/Q2CJ8CFZ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50010074
PNG
(CHEMBL99041 | [3-(5-oxabicyclo[2.2.1],3-formaldehy...)
Show SMILES OC(=O)Cc1cccc(CC2C3CCC(O3)C2C=NNC(=O)Nc2ccccc2)c1 |w:18.20,THB:17:16:15:13.12|
Show InChI InChI=1S/C23H25N3O4/c27-22(28)13-16-6-4-5-15(11-16)12-18-19(21-10-9-20(18)30-21)14-24-26-23(29)25-17-7-2-1-3-8-17/h1-8,11,14,18-21H,9-10,12-13H2,(H,27,28)(H2,25,26,29)
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n/an/an/a 171n/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes


J Med Chem 34: 2882-91 (1991)


BindingDB Entry DOI: 10.7270/Q2CJ8CFZ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50010077
PNG
(4-[2-(5-oxabicyclo[2.2.1],3-formaldehyde (anilinoc...)
Show SMILES OC(=O)CCCc1ccccc1CC1C2CCC(O2)C1C=NNC(=O)Nc1ccccc1 |w:21.24,THB:20:19:18:16.15|
Show InChI InChI=1S/C25H29N3O4/c29-24(30)12-6-9-17-7-4-5-8-18(17)15-20-21(23-14-13-22(20)32-23)16-26-28-25(31)27-19-10-2-1-3-11-19/h1-5,7-8,10-11,16,20-23H,6,9,12-15H2,(H,29,30)(H2,27,28,31)
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n/an/an/a 21n/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes


J Med Chem 34: 2882-91 (1991)


BindingDB Entry DOI: 10.7270/Q2CJ8CFZ
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50010076
PNG
(CHEMBL99348 | {3-[2-(5-oxabicyclo[2.2.1],3-formald...)
Show SMILES OC(=O)Cc1cccc(CCC2C3CCC(O3)C2C=NNC(=O)Nc2ccccc2)c1 |w:19.21,THB:18:17:16:14.13|
Show InChI InChI=1S/C24H27N3O4/c28-23(29)14-17-6-4-5-16(13-17)9-10-19-20(22-12-11-21(19)31-22)15-25-27-24(30)26-18-7-2-1-3-8-18/h1-8,13,15,19-22H,9-12,14H2,(H,28,29)(H2,26,27,30)
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n/an/an/a 1.07E+3n/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes


J Med Chem 34: 2882-91 (1991)


BindingDB Entry DOI: 10.7270/Q2CJ8CFZ
More data for this
Ligand-Target Pair
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