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BDBM50368772 CHEMBL2373291

SMILES: [H][C@@]12CSSC[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)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=ZPMGWWDLRVLVTO-LPCXYAROSA-N

Data: 2 IC50  1 Kd

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 3 hits for monomerid = 50368772   
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
Endothelin receptor ET-A


(Sus scrofa)		BDBM50368772
PNG
(CHEMBL2373291)
Show SMILES [H][C@@]12CSSC[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)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C112H165N25O31S5/c1-11-59(8)90(110(165)128-80(112(167)168)43-64-46-116-69-27-19-18-26-67(64)69)136-102(157)77(41-62-24-16-13-17-25-62)127-111(166)91(60(9)141)137-101(156)74(39-57(4)5)121-99(154)78(44-65-47-115-55-117-65)124-106(161)84-52-171-170-51-68(114)92(147)129-81(48-138)105(160)134-85-53-172-173-54-86(108(163)135-89(58(6)7)109(164)126-76(42-63-29-31-66(142)32-30-63)97(152)123-75(98(153)133-84)40-61-22-14-12-15-23-61)132-94(149)71(33-34-87(143)144)119-93(148)70(28-20-21-36-113)118-100(155)79(45-88(145)146)125-95(150)72(35-37-169-10)120-96(151)73(38-56(2)3)122-103(158)82(49-139)130-104(159)83(50-140)131-107(85)162/h12,14-15,18-19,22-23,26-27,29-32,46-47,55-60,62,68,70-86,89-91,116,138-142H,11,13,16-17,20-21,24-25,28,33-45,48-54,113-114H2,1-10H3,(H,115,117)(H,118,155)(H,119,148)(H,120,151)(H,121,154)(H,122,158)(H,123,152)(H,124,161)(H,125,150)(H,126,164)(H,127,166)(H,128,165)(H,129,147)(H,130,159)(H,131,162)(H,132,149)(H,133,153)(H,134,160)(H,135,163)(H,136,157)(H,137,156)(H,143,144)(H,145,146)(H,167,168)/t59-,60+,68+,70+,71-,72+,73-,74-,75-,76+,77-,78-,79?,80-,81-,82+,83-,84-,85+,86-,89-,90-,91-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/a 20n/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
ETA receptor antagonist activity was measured by inhibition of ET-1 induced vasoconstriction in isolated porcine coronary artery

J Med Chem 36: 4087-93 (1994)


BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)		BDBM50368772
PNG
(CHEMBL2373291)
Show SMILES [H][C@@]12CSSC[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)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C112H165N25O31S5/c1-11-59(8)90(110(165)128-80(112(167)168)43-64-46-116-69-27-19-18-26-67(64)69)136-102(157)77(41-62-24-16-13-17-25-62)127-111(166)91(60(9)141)137-101(156)74(39-57(4)5)121-99(154)78(44-65-47-115-55-117-65)124-106(161)84-52-171-170-51-68(114)92(147)129-81(48-138)105(160)134-85-53-172-173-54-86(108(163)135-89(58(6)7)109(164)126-76(42-63-29-31-66(142)32-30-63)97(152)123-75(98(153)133-84)40-61-22-14-12-15-23-61)132-94(149)71(33-34-87(143)144)119-93(148)70(28-20-21-36-113)118-100(155)79(45-88(145)146)125-95(150)72(35-37-169-10)120-96(151)73(38-56(2)3)122-103(158)82(49-139)130-104(159)83(50-140)131-107(85)162/h12,14-15,18-19,22-23,26-27,29-32,46-47,55-60,62,68,70-86,89-91,116,138-142H,11,13,16-17,20-21,24-25,28,33-45,48-54,113-114H2,1-10H3,(H,115,117)(H,118,155)(H,119,148)(H,120,151)(H,121,154)(H,122,158)(H,123,152)(H,124,161)(H,125,150)(H,126,164)(H,127,166)(H,128,165)(H,129,147)(H,130,159)(H,131,162)(H,132,149)(H,133,153)(H,134,160)(H,135,163)(H,136,157)(H,137,156)(H,143,144)(H,145,146)(H,167,168)/t59-,60+,68+,70+,71-,72+,73-,74-,75-,76+,77-,78-,79?,80-,81-,82+,83-,84-,85+,86-,89-,90-,91-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor

J Med Chem 36: 4087-93 (1994)


BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)		BDBM50368772
PNG
(CHEMBL2373291)
Show SMILES [H][C@@]12CSSC[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)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C112H165N25O31S5/c1-11-59(8)90(110(165)128-80(112(167)168)43-64-46-116-69-27-19-18-26-67(64)69)136-102(157)77(41-62-24-16-13-17-25-62)127-111(166)91(60(9)141)137-101(156)74(39-57(4)5)121-99(154)78(44-65-47-115-55-117-65)124-106(161)84-52-171-170-51-68(114)92(147)129-81(48-138)105(160)134-85-53-172-173-54-86(108(163)135-89(58(6)7)109(164)126-76(42-63-29-31-66(142)32-30-63)97(152)123-75(98(153)133-84)40-61-22-14-12-15-23-61)132-94(149)71(33-34-87(143)144)119-93(148)70(28-20-21-36-113)118-100(155)79(45-88(145)146)125-95(150)72(35-37-169-10)120-96(151)73(38-56(2)3)122-103(158)82(49-139)130-104(159)83(50-140)131-107(85)162/h12,14-15,18-19,22-23,26-27,29-32,46-47,55-60,62,68,70-86,89-91,116,138-142H,11,13,16-17,20-21,24-25,28,33-45,48-54,113-114H2,1-10H3,(H,115,117)(H,118,155)(H,119,148)(H,120,151)(H,121,154)(H,122,158)(H,123,152)(H,124,161)(H,125,150)(H,126,164)(H,127,166)(H,128,165)(H,129,147)(H,130,159)(H,131,162)(H,132,149)(H,133,153)(H,134,160)(H,135,163)(H,136,157)(H,137,156)(H,143,144)(H,145,146)(H,167,168)/t59-,60+,68+,70+,71-,72+,73-,74-,75-,76+,77-,78-,79?,80-,81-,82+,83-,84-,85+,86-,89-,90-,91-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor

J Med Chem 36: 4087-93 (1994)


BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair