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BDBM50029354 CHEMBL133257::[(5S,8S,11R,14S,16aR)-14-Cyclopentyl-8-(1H-indol-3-ylmethyl)-11-isobutyl-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)C1CCCC1

InChI Key: InChIKey=BVAWPBTZOQZBSS-YTZVEHKTSA-N

Data: 5 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 5 hits for monomerid = 50029354   
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


(Homo sapiens (Human))
BDBM50029354
PNG
(CHEMBL133257 | [(5S,8S,11R,14S,16aR)-14-Cyclopenty...)
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)C1CCCC1
Show InChI InChI=1S/C33H44N6O7/c1-18(2)14-23-29(42)35-24(15-20-17-34-22-11-6-5-10-21(20)22)30(43)37-25(16-27(40)41)33(46)39-13-7-12-26(39)31(44)38-28(32(45)36-23)19-8-3-4-9-19/h5-6,10-11,17-19,23-26,28,34H,3-4,7-9,12-16H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t23-,24+,25+,26-,28+/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect of the compound against Human Endothelin B receptor


J Med Chem 38: 4309-24 (1995)


BindingDB Entry DOI: 10.7270/Q2D50M0H
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50029354
PNG
(CHEMBL133257 | [(5S,8S,11R,14S,16aR)-14-Cyclopenty...)
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)C1CCCC1
Show InChI InChI=1S/C33H44N6O7/c1-18(2)14-23-29(42)35-24(15-20-17-34-22-11-6-5-10-21(20)22)30(43)37-25(16-27(40)41)33(46)39-13-7-12-26(39)31(44)38-28(32(45)36-23)19-8-3-4-9-19/h5-6,10-11,17-19,23-26,28,34H,3-4,7-9,12-16H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t23-,24+,25+,26-,28+/m1/s1
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
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n/an/a 4.80E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect of the compound against porcine Endothelin B receptor


J Med Chem 38: 4309-24 (1995)


BindingDB Entry DOI: 10.7270/Q2D50M0H
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50029354
PNG
(CHEMBL133257 | [(5S,8S,11R,14S,16aR)-14-Cyclopenty...)
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)C1CCCC1
Show InChI InChI=1S/C33H44N6O7/c1-18(2)14-23-29(42)35-24(15-20-17-34-22-11-6-5-10-21(20)22)30(43)37-25(16-27(40)41)33(46)39-13-7-12-26(39)31(44)38-28(32(45)36-23)19-8-3-4-9-19/h5-6,10-11,17-19,23-26,28,34H,3-4,7-9,12-16H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t23-,24+,25+,26-,28+/m1/s1
Reactome pathway
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PC cid
PC sid
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n/an/a 4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.


J Med Chem 38: 4309-24 (1995)


BindingDB Entry DOI: 10.7270/Q2D50M0H
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50029354
PNG
(CHEMBL133257 | [(5S,8S,11R,14S,16aR)-14-Cyclopenty...)
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)C1CCCC1
Show InChI InChI=1S/C33H44N6O7/c1-18(2)14-23-29(42)35-24(15-20-17-34-22-11-6-5-10-21(20)22)30(43)37-25(16-27(40)41)33(46)39-13-7-12-26(39)31(44)38-28(32(45)36-23)19-8-3-4-9-19/h5-6,10-11,17-19,23-26,28,34H,3-4,7-9,12-16H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t23-,24+,25+,26-,28+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect of the compound against porcine ET-A receptor


J Med Chem 38: 4309-24 (1995)


BindingDB Entry DOI: 10.7270/Q2D50M0H
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50029354
PNG
(CHEMBL133257 | [(5S,8S,11R,14S,16aR)-14-Cyclopenty...)
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)C1CCCC1
Show InChI InChI=1S/C33H44N6O7/c1-18(2)14-23-29(42)35-24(15-20-17-34-22-11-6-5-10-21(20)22)30(43)37-25(16-27(40)41)33(46)39-13-7-12-26(39)31(44)38-28(32(45)36-23)19-8-3-4-9-19/h5-6,10-11,17-19,23-26,28,34H,3-4,7-9,12-16H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t23-,24+,25+,26-,28+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect of the compound against Human ET-A receptor


J Med Chem 38: 4309-24 (1995)


BindingDB Entry DOI: 10.7270/Q2D50M0H
More data for this
Ligand-Target Pair