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BDBM50159154 CHEMBL3787379

SMILES: 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)NCCOCCOCCNC(=O)CC)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

InChI Key: InChIKey=JOKUSRASTVQLGX-NLWCPLLQSA-N

Data: 1 KI  2 EC50

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 = 50159154   
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))
BDBM50159154
PNG
(CHEMBL3787379)
Show SMILES 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)NCCOCCOCCNC(=O)CC)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/C60H89N15O16.3C2HF3O2/c1-6-36(5)50(56(85)70-44(31-39-33-63-34-67-39)57(86)75-24-12-16-46(75)54(83)71-45(58(87)88)30-37-13-9-8-10-14-37)73-53(82)43(29-38-17-19-40(76)20-18-38)69-55(84)49(35(3)4)72-52(81)42(68-51(80)41(61)32-48(78)79)15-11-21-65-59(62)74-60(89)66-23-26-91-28-27-90-25-22-64-47(77)7-2;3*3-2(4,5)1(6)7/h8-10,13-14,17-20,33-36,41-46,49-50,76H,6-7,11-12,15-16,21-32,61H2,1-5H3,(H,63,67)(H,64,77)(H,68,80)(H,69,84)(H,70,85)(H,71,83)(H,72,81)(H,73,82)(H,78,79)(H,87,88)(H4,62,65,66,74,89);3*(H,6,7)/t36-,41-,42-,43-,44-,45-,46-,49-,50-;;;/m0.../s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/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
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50159154
PNG
(CHEMBL3787379)
Show SMILES 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)NCCOCCOCCNC(=O)CC)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/C60H89N15O16.3C2HF3O2/c1-6-36(5)50(56(85)70-44(31-39-33-63-34-67-39)57(86)75-24-12-16-46(75)54(83)71-45(58(87)88)30-37-13-9-8-10-14-37)73-53(82)43(29-38-17-19-40(76)20-18-38)69-55(84)49(35(3)4)72-52(81)42(68-51(80)41(61)32-48(78)79)15-11-21-65-59(62)74-60(89)66-23-26-91-28-27-90-25-22-64-47(77)7-2;3*3-2(4,5)1(6)7/h8-10,13-14,17-20,33-36,41-46,49-50,76H,6-7,11-12,15-16,21-32,61H2,1-5H3,(H,63,67)(H,64,77)(H,68,80)(H,69,84)(H,70,85)(H,71,83)(H,72,81)(H,73,82)(H,78,79)(H,87,88)(H4,62,65,66,74,89);3*(H,6,7)/t36-,41-,42-,43-,44-,45-,46-,49-,50-;;;/m0.../s1
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Article
PubMed
n/an/an/an/a 2.40n/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
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50159154
PNG
(CHEMBL3787379)
Show SMILES 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)NCCOCCOCCNC(=O)CC)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/C60H89N15O16.3C2HF3O2/c1-6-36(5)50(56(85)70-44(31-39-33-63-34-67-39)57(86)75-24-12-16-46(75)54(83)71-45(58(87)88)30-37-13-9-8-10-14-37)73-53(82)43(29-38-17-19-40(76)20-18-38)69-55(84)49(35(3)4)72-52(81)42(68-51(80)41(61)32-48(78)79)15-11-21-65-59(62)74-60(89)66-23-26-91-28-27-90-25-22-64-47(77)7-2;3*3-2(4,5)1(6)7/h8-10,13-14,17-20,33-36,41-46,49-50,76H,6-7,11-12,15-16,21-32,61H2,1-5H3,(H,63,67)(H,64,77)(H,68,80)(H,69,84)(H,70,85)(H,71,83)(H,72,81)(H,73,82)(H,78,79)(H,87,88)(H4,62,65,66,74,89);3*(H,6,7)/t36-,41-,42-,43-,44-,45-,46-,49-,50-;;;/m0.../s1
PDB

Reactome pathway
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UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.30n/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