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BDBM50083544 CHEMBL3423409

SMILES: [H][C@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)NCCCCCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O

InChI Key: InChIKey=KEGYOUUWACRVPZ-FCTUFJBHNA-N

Data: 4 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 4 hits for monomerid = 50083544   
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))
BDBM50083544
PNG
(CHEMBL3423409)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C43H61FN8O5/c1-2-3-12-35(42(56)51-36(26-28-16-19-30(44)20-17-28)43(57)50-34(40(46)54)14-8-9-23-45)48-38(53)15-5-4-10-24-47-41(55)29-18-21-37-39-32(22-25-52(37)27-29)31-11-6-7-13-33(31)49-39/h6-7,11,13,16-17,19-20,29,34-37,49H,2-5,8-10,12,14-15,18,21-27,45H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,50,57)(H,51,56)/t29-,34-,35-,36-,37+/s2
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PubMed
n/an/an/a 2.00E+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 high affinity constant af...


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

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50083544
PNG
(CHEMBL3423409)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C43H61FN8O5/c1-2-3-12-35(42(56)51-36(26-28-16-19-30(44)20-17-28)43(57)50-34(40(46)54)14-8-9-23-45)48-38(53)15-5-4-10-24-47-41(55)29-18-21-37-39-32(22-25-52(37)27-29)31-11-6-7-13-33(31)49-39/h6-7,11,13,16-17,19-20,29,34-37,49H,2-5,8-10,12,14-15,18,21-27,45H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,50,57)(H,51,56)/t29-,34-,35-,36-,37+/s2
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PubMed
n/an/an/a 1.10E+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))
BDBM50083544
PNG
(CHEMBL3423409)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C43H61FN8O5/c1-2-3-12-35(42(56)51-36(26-28-16-19-30(44)20-17-28)43(57)50-34(40(46)54)14-8-9-23-45)48-38(53)15-5-4-10-24-47-41(55)29-18-21-37-39-32(22-25-52(37)27-29)31-11-6-7-13-33(31)49-39/h6-7,11,13,16-17,19-20,29,34-37,49H,2-5,8-10,12,14-15,18,21-27,45H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,50,57)(H,51,56)/t29-,34-,35-,36-,37+/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 D1 and D2 receptor


(Homo sapiens (Human))
BDBM50083544
PNG
(CHEMBL3423409)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C43H61FN8O5/c1-2-3-12-35(42(56)51-36(26-28-16-19-30(44)20-17-28)43(57)50-34(40(46)54)14-8-9-23-45)48-38(53)15-5-4-10-24-47-41(55)29-18-21-37-39-32(22-25-52(37)27-29)31-11-6-7-13-33(31)49-39/h6-7,11,13,16-17,19-20,29,34-37,49H,2-5,8-10,12,14-15,18,21-27,45H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,50,57)(H,51,56)/t29-,34-,35-,36-,37+/s2
KEGG

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PC cid
PC sid
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Article
PubMed
n/an/an/a 3.30E+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