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BDBM50083550 CHEMBL3423407

SMILES: [H][C@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O

InChI Key: InChIKey=VGAFJYDHFQEKRB-ZLOOLCNVNA-N

Data: 5 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 5 hits for monomerid = 50083550   
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
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50083550
PNG
(CHEMBL3423407)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H49F2N7O4/c1-2-3-9-30(44-35(48)23-13-15-32-33-25(16-18-46(32)21-23)24-8-4-5-10-28(24)42-33)36(49)45-31(20-22-12-14-26(38)27(39)19-22)37(50)43-29(34(41)47)11-6-7-17-40/h4-5,8,10,12,14,19,23,29-32,42H,2-3,6-7,9,11,13,15-18,20-21,40H2,1H3,(H2,41,47)(H,43,50)(H,44,48)(H,45,49)/t23-,29-,30-,31-,32+/s2
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Article
PubMed
n/an/an/a 190n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as high affinity constant af...


Eur J Med Chem 97: 173-80 (2015)

More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50083550
PNG
(CHEMBL3423407)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H49F2N7O4/c1-2-3-9-30(44-35(48)23-13-15-32-33-25(16-18-46(32)21-23)24-8-4-5-10-28(24)42-33)36(49)45-31(20-22-12-14-26(38)27(39)19-22)37(50)43-29(34(41)47)11-6-7-17-40/h4-5,8,10,12,14,19,23,29-32,42H,2-3,6-7,9,11,13,15-18,20-21,40H2,1H3,(H2,41,47)(H,43,50)(H,44,48)(H,45,49)/t23-,29-,30-,31-,32+/s2
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PubMed
n/an/an/a 1.30E+3n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation countin...


Eur J Med Chem 97: 173-80 (2015)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50083550
PNG
(CHEMBL3423407)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H49F2N7O4/c1-2-3-9-30(44-35(48)23-13-15-32-33-25(16-18-46(32)21-23)24-8-4-5-10-28(24)42-33)36(49)45-31(20-22-12-14-26(38)27(39)19-22)37(50)43-29(34(41)47)11-6-7-17-40/h4-5,8,10,12,14,19,23,29-32,42H,2-3,6-7,9,11,13,15-18,20-21,40H2,1H3,(H2,41,47)(H,43,50)(H,44,48)(H,45,49)/t23-,29-,30-,31-,32+/s2
PDB
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n/an/an/a 2.60E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counti...


Eur J Med Chem 97: 173-80 (2015)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50083550
PNG
(CHEMBL3423407)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H49F2N7O4/c1-2-3-9-30(44-35(48)23-13-15-32-33-25(16-18-46(32)21-23)24-8-4-5-10-28(24)42-33)36(49)45-31(20-22-12-14-26(38)27(39)19-22)37(50)43-29(34(41)47)11-6-7-17-40/h4-5,8,10,12,14,19,23,29-32,42H,2-3,6-7,9,11,13,15-18,20-21,40H2,1H3,(H2,41,47)(H,43,50)(H,44,48)(H,45,49)/t23-,29-,30-,31-,32+/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50083550
PNG
(CHEMBL3423407)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H49F2N7O4/c1-2-3-9-30(44-35(48)23-13-15-32-33-25(16-18-46(32)21-23)24-8-4-5-10-28(24)42-33)36(49)45-31(20-22-12-14-26(38)27(39)19-22)37(50)43-29(34(41)47)11-6-7-17-40/h4-5,8,10,12,14,19,23,29-32,42H,2-3,6-7,9,11,13,15-18,20-21,40H2,1H3,(H2,41,47)(H,43,50)(H,44,48)(H,45,49)/t23-,29-,30-,31-,32+/s2
Reactome pathway
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Article
PubMed
n/an/an/a 8.00E+3n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-YM09151-2 from dopamine D2 receptor (unknown origin) expressed in sheep striatum membranes assessed as low affinity constant aft...


Eur J Med Chem 97: 173-80 (2015)

More data for this
Ligand-Target Pair