BDBM50032172 (S)-3-[(S)-2-((S)-2-Acetylamino-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::CHEMBL328942

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

InChI Key: InChIKey=XUMJJSAQQCTKAO-SRYIDKSASA-N

Data: 11 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 12 hits for monomerid = 50032172   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
EDNRB (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against endothelin B receptor from rabbit renal vascular smooth muscles				J Med Chem 38: 2809-19 (1995) BindingDB Entry DOI: 10.7270/Q2KD1WZQ
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells				J Med Chem 38: 2809-19 (1995) BindingDB Entry DOI: 10.7270/Q2KD1WZQ
					More data for this Ligand-Target Pair
Adenylate cyclase (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	794	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.				J Med Chem 39: 2449-55 (1996) Article DOI: 10.1021/jm960130b BindingDB Entry DOI: 10.7270/Q2JH3MT3
					More data for this Ligand-Target Pair
Glucagon receptor (Rattus norvegicus)	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Inhibition of [125I]glucagon binding towards Glucagon receptor				J Med Chem 39: 2449-55 (1996) Article DOI: 10.1021/jm960130b BindingDB Entry DOI: 10.7270/Q2JH3MT3
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2KD1WZQ
					More data for this Ligand-Target Pair
EDNRB (RAT)	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory concentration was evaluated by measuring the binding affinity at the Endothelin B receptor in rat cerebellar membranes				J Med Chem 40: 2228-40 (1997) Article DOI: 10.1021/jm970161m BindingDB Entry DOI: 10.7270/Q24T6K1W
					More data for this Ligand-Target Pair
EDNRB (RAT)	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2KD1WZQ
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells				J Med Chem 35: 3301-3 (1992) BindingDB Entry DOI: 10.7270/Q21C1XGJ
					More data for this Ligand-Target Pair
EDNRB (RAT)	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes				J Med Chem 35: 3301-3 (1992) BindingDB Entry DOI: 10.7270/Q21C1XGJ
					More data for this Ligand-Target Pair
Glucagon receptor (Rattus norvegicus)	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Inhibition of [125I]glucagon binding towards Glucagon receptor				J Med Chem 39: 2449-55 (1996) Article DOI: 10.1021/jm960130b BindingDB Entry DOI: 10.7270/Q2JH3MT3
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells				J Med Chem 40: 2228-40 (1997) Article DOI: 10.1021/jm970161m BindingDB Entry DOI: 10.7270/Q24T6K1W
					More data for this Ligand-Target Pair
EDNRB (Homo sapiens (Human))	BDBM50032172 ((S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propi...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C50H65N7O10/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67)/t29-,30-,37-,38-,39-,42-,43-,44-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2KD1WZQ
					More data for this Ligand-Target Pair