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BDBM50329850 (R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-3-methyl-but-3-enylcarbamoyl}-2-methyl-propylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-butyric acid::2-((3R,6S,9R,12S,17aS)-9-((1H-indol-3-yl)methyl)-6-isobutyl-3-isopropyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl)acetic acid::CHEMBL1269102::[(1S,4R,5R)-8-(1H-Indol-3-ylmethyl)-11-((S)-isobutyl)-14-((R)-isopropyl)-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid::[(5R,8R,11S,14R,16aR)-8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid::[(5R,8R,11S,14R,16aS)-8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid::[8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C

InChI Key: InChIKey=VYCMAAOURFJIHD-AOYLRGCGSA-N

Data: 5 KI  8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50329850   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
EDNRA


()
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity against ET A receptor


Bioorg Med Chem Lett 5: 253-258 (1995)


Article DOI: 10.1016/0960-894X(95)00019-P
BindingDB Entry DOI: 10.7270/Q2X067JB
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor


J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity against ET B receptor


Bioorg Med Chem Lett 5: 253-258 (1995)


Article DOI: 10.1016/0960-894X(95)00019-P
BindingDB Entry DOI: 10.7270/Q2X067JB
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)


J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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8.41E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BQ-485 uptake in bile canalicular membrane vesicles from SD rat


J Pharmacol Exp Ther 288: 575-81 (1999)


BindingDB Entry DOI: 10.7270/Q24T6KF8
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.


J Med Chem 41: 2732-44 (1998)


Article DOI: 10.1021/jm9707131
BindingDB Entry DOI: 10.7270/Q2HM594W
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.


J Med Chem 41: 2732-44 (1998)


Article DOI: 10.1021/jm9707131
BindingDB Entry DOI: 10.7270/Q2HM594W
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin B receptor in the porcine cerebellum.


J Med Chem 35: 1493-508 (1992)


Article DOI: 10.1021/jm00087a001
BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes


Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.


Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 24.8n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer


Bioorg Med Chem Lett 20: 6840-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.074
BindingDB Entry DOI: 10.7270/Q2X34XPP
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin A receptor in the porcine aortic smooth muscle


J Med Chem 35: 1493-508 (1992)


Article DOI: 10.1021/jm00087a001
BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair