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BDBM50250795 CHEMBL4084262

SMILES: COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1

InChI Key: InChIKey=KVHHUZUNLIGTBY-UHFFFAOYSA-N

Data: 20 KI  2 IC50

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 22 hits for monomerid = 50250795   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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8n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-pyrilamine from recombinant human H1 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintil...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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12n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method


J Med Chem 60: 9905-9910 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01248
BindingDB Entry DOI: 10.7270/Q21838X7
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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12n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation count...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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52n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M2 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting m...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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94n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method relative to...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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295n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from recombinant human SERT stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting ...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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509n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK Flp-In cells after 90 mins by microbeta scintilla...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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514n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M3 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting m...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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590n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M4 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting m...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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596n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-Iodo-aminopotentidine from human histamine H2 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation ...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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931n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-nisoxetine from recombinant human NET stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting m...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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931n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method


J Med Chem 60: 9905-9910 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01248
BindingDB Entry DOI: 10.7270/Q21838X7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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1.30E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-Way100635 from recombinant human 5HT1A receptor transiently expressed in CHO cell membranes measured after 90 mins by microbeta ...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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1.56E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-rauwolscine from recombinant human alpha2C adrenergic receptor stably expressed in MDCK cells measured after 90 mins by microbet...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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2.14E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from recombinant human 5HT2B receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillati...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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2.17E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from recombinant human alpha1B adrenergic receptor transiently expressed in HEKT cells measured after 90 mins by microb...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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2.18E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from recombinant human alpha1A adrenergic receptor measured after 90 mins by microbeta scintillation counting method


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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8.52E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from recombinant human alpha3beta4 nACHR stably expressed in HEK cells measured after 90 mins by microbeta scintilla...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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1.09E+4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method


J Med Chem 60: 9905-9910 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01248
BindingDB Entry DOI: 10.7270/Q21838X7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
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1.09E+4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation ...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.62E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human D2 receptor expressed in CHOK1 cells assessed as inhibition of quinpirole-induced beta arrestin2 recruitment...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50250795
PNG
(CHEMBL4084262)
Show SMILES COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
Show InChI InChI=1S/C28H37N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12H,8,13-22H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 41n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human D3 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta arrestin2 recruitment p...


J Med Chem 62: 5132-5147 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00412
More data for this
Ligand-Target Pair