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BDBM50032173 (S)-3-[(S)-2-((S)-2-Benzoylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid::CHEMBL384052

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](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=WLTGCYCLVZUDPF-AXCZMTTCSA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50032173   
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
EDNRB


(RAT)
BDBM50032173
PNG
((S)-3-[(S)-2-((S)-2-Benzoylamino-3,3-diphenyl-prop...)
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](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C55H67N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-27,31-34,41-43,45-48,56H,7-8,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors


J Med Chem 38: 2809-19 (1995)


Article DOI: 10.1021/jm00015a003
BindingDB Entry DOI: 10.7270/Q2KD1WZQ
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50032173
PNG
((S)-3-[(S)-2-((S)-2-Benzoylamino-3,3-diphenyl-prop...)
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](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C55H67N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-27,31-34,41-43,45-48,56H,7-8,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
PDB

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n/an/a 4.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor


J Med Chem 38: 2809-19 (1995)


Article DOI: 10.1021/jm00015a003
BindingDB Entry DOI: 10.7270/Q2KD1WZQ
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50032173
PNG
((S)-3-[(S)-2-((S)-2-Benzoylamino-3,3-diphenyl-prop...)
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](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C55H67N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-27,31-34,41-43,45-48,56H,7-8,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against endothelin B receptor rat cerebellar membranes.


J Med Chem 38: 2809-19 (1995)


Article DOI: 10.1021/jm00015a003
BindingDB Entry DOI: 10.7270/Q2KD1WZQ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50032173
PNG
((S)-3-[(S)-2-((S)-2-Benzoylamino-3,3-diphenyl-prop...)
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](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C55H67N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-27,31-34,41-43,45-48,56H,7-8,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
UniProtKB/SwissProt

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UniChem

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PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles


J Med Chem 38: 2809-19 (1995)


Article DOI: 10.1021/jm00015a003
BindingDB Entry DOI: 10.7270/Q2KD1WZQ
More data for this
Ligand-Target Pair