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BDBM50029353 CHEMBL414165::[(5S,8S,11R,14R,16aR)-8-(1H-Indol-3-ylmethyl)-11-isobutyl-4,7,10,13,16-pentaoxo-14-thiophen-2-yl-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)c1cccs1

InChI Key: InChIKey=KXUDUVUGZWJNHV-PFGYYQCGSA-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 = 50029353   
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))
BDBM50029353
PNG
(CHEMBL414165 | [(5S,8S,11R,14R,16aR)-8-(1H-Indol-3...)
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)c1cccs1
Show InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.50E+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)
BDBM50029353
PNG
(CHEMBL414165 | [(5S,8S,11R,14R,16aR)-8-(1H-Indol-3...)
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)c1cccs1
Show InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m1/s1
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PC sid
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n/an/a 1.90E+4n/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)
BDBM50029353
PNG
(CHEMBL414165 | [(5S,8S,11R,14R,16aR)-8-(1H-Indol-3...)
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)c1cccs1
Show InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m1/s1
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n/an/a 3n/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-1 receptor


(Homo sapiens (Human))
BDBM50029353
PNG
(CHEMBL414165 | [(5S,8S,11R,14R,16aR)-8-(1H-Indol-3...)
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)c1cccs1
Show InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20n/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
Endothelin receptor ET-A


(Sus scrofa)
BDBM50029353
PNG
(CHEMBL414165 | [(5S,8S,11R,14R,16aR)-8-(1H-Indol-3...)
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)c1cccs1
Show InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m1/s1
Reactome pathway
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3n/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