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2 similar compounds to monomer 50159155

Compile data set for download or QSAR
Wt: 516.3
BDBM50159149
Wt: 1676.4
BDBM50159152

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50159149,50159152   
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
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50159152
PNG
(CHEMBL3786986)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C57H85N15O15.4C2HF3O2/c1-5-34(4)47(53(81)67-42(29-37-31-61-32-64-37)54(82)72-22-10-14-44(72)51(79)68-43(55(83)84)28-35-11-7-6-8-12-35)70-50(78)41(27-36-15-17-38(73)18-16-36)66-52(80)46(33(2)3)69-49(77)40(65-48(76)39(59)30-45(74)75)13-9-20-62-56(60)71-57(85)63-21-24-87-26-25-86-23-19-58;4*3-2(4,5)1(6)7/h6-8,11-12,15-18,31-34,39-44,46-47,73H,5,9-10,13-14,19-30,58-59H2,1-4H3,(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,79)(H,69,77)(H,70,78)(H,74,75)(H,83,84)(H4,60,62,63,71,85);4*(H,6,7)/t34-,39-,40-,41-,42-,43-,44-,46-,47-;;;;/m0..../s1
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Article
PubMed
2.80n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 re...


J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50159149
PNG
(CHEMBL179042 | Peptidyl boronic acid derivative)
Show SMILES CC(C)CN(NC(=O)OCc1ccccc1)C(=O)CN(Cc1ccccc1)N=Cc1cccc(c1)B(O)O
Show InChI InChI=1S/C28H33BN4O5/c1-22(2)18-33(31-28(35)38-21-24-12-7-4-8-13-24)27(34)20-32(19-23-10-5-3-6-11-23)30-17-25-14-9-15-26(16-25)29(36)37/h3-17,22,36-37H,18-21H2,1-2H3,(H,31,35)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Université Rennes 1

Curated by ChEMBL


Assay Description
Inhibitory concentration against Calpain I activity


J Med Chem 48: 330-4 (2005)


Article DOI: 10.1021/jm049455f
BindingDB Entry DOI: 10.7270/Q2H994PD
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50159152
PNG
(CHEMBL3786986)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C57H85N15O15.4C2HF3O2/c1-5-34(4)47(53(81)67-42(29-37-31-61-32-64-37)54(82)72-22-10-14-44(72)51(79)68-43(55(83)84)28-35-11-7-6-8-12-35)70-50(78)41(27-36-15-17-38(73)18-16-36)66-52(80)46(33(2)3)69-49(77)40(65-48(76)39(59)30-45(74)75)13-9-20-62-56(60)71-57(85)63-21-24-87-26-25-86-23-19-58;4*3-2(4,5)1(6)7/h6-8,11-12,15-18,31-34,39-44,46-47,73H,5,9-10,13-14,19-30,58-59H2,1-4H3,(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,79)(H,69,77)(H,70,78)(H,74,75)(H,83,84)(H4,60,62,63,71,85);4*(H,6,7)/t34-,39-,40-,41-,42-,43-,44-,46-,47-;;;;/m0..../s1
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n/an/an/an/a 2n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization...


J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50159149
PNG
(CHEMBL179042 | Peptidyl boronic acid derivative)
Show SMILES CC(C)CN(NC(=O)OCc1ccccc1)C(=O)CN(Cc1ccccc1)N=Cc1cccc(c1)B(O)O
Show InChI InChI=1S/C28H33BN4O5/c1-22(2)18-33(31-28(35)38-21-24-12-7-4-8-13-24)27(34)20-32(19-23-10-5-3-6-11-23)30-17-25-14-9-15-26(16-25)29(36)37/h3-17,22,36-37H,18-21H2,1-2H3,(H,31,35)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Université Rennes 1

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Factor Xa


J Med Chem 48: 330-4 (2005)


Article DOI: 10.1021/jm049455f
BindingDB Entry DOI: 10.7270/Q2H994PD
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50159152
PNG
(CHEMBL3786986)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C57H85N15O15.4C2HF3O2/c1-5-34(4)47(53(81)67-42(29-37-31-61-32-64-37)54(82)72-22-10-14-44(72)51(79)68-43(55(83)84)28-35-11-7-6-8-12-35)70-50(78)41(27-36-15-17-38(73)18-16-36)66-52(80)46(33(2)3)69-49(77)40(65-48(76)39(59)30-45(74)75)13-9-20-62-56(60)71-57(85)63-21-24-87-26-25-86-23-19-58;4*3-2(4,5)1(6)7/h6-8,11-12,15-18,31-34,39-44,46-47,73H,5,9-10,13-14,19-30,58-59H2,1-4H3,(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,79)(H,69,77)(H,70,78)(H,74,75)(H,83,84)(H4,60,62,63,71,85);4*(H,6,7)/t34-,39-,40-,41-,42-,43-,44-,46-,47-;;;;/m0..../s1
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n/an/an/an/a 2.10n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization...


J Med Chem 59: 1925-45 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01495
BindingDB Entry DOI: 10.7270/Q2V69MGK
More data for this
Ligand-Target Pair