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BDBM50542845 CHEMBL4646733

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=DSABUOKTPFOKMP-LBBUGJAGSA-N

Data: 8 KI  6 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 14 hits for monomerid = 50542845   
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
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting ...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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8.90n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting ...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]propionyl-pNPY from human Y5 receptor expressed in human HEC1B cells


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]propionyl-pNPY from human Y5 receptor expressed in human HEC1B cells


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 2 hrs by microbeta liquid scintillation counting anal...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 2 hrs by microbeta liquid scintillation counting anal...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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n/an/an/an/a 550n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 ...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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n/an/an/an/a 550n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 ...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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n/an/an/an/a 550n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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n/an/an/an/a 550n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 316n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50542845
PNG
(CHEMBL4646733)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C44H70N16O8/c1-25(2)22-34(40(67)56-31(13-8-20-53-43(48)49)38(65)58-33(36(45)63)23-28-15-17-29(62)18-16-28)59-39(66)32(14-9-21-54-44(50)51)57-41(68)35(24-27-10-5-4-6-11-27)60-37(64)30(55-26(3)61)12-7-19-52-42(46)47/h4-6,10-11,15-18,25,30-35,62H,7-9,12-14,19-24H2,1-3H3,(H2,45,63)(H,55,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/t30-,31-,32-,33-,34-,35-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 320n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins...


J Med Chem 63: 8198-8215 (2020)

More data for this
Ligand-Target Pair