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BDBM50517307 CHEMBL4463802

SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1

InChI Key: InChIKey=AKLVJLLZBWQCQV-FVAGCKFDSA-N

Data: 7 KI

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 7 hits for monomerid = 50517307   
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
Adenosine A1 receptor


(Mus musculus)
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
PDB

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1.20n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Mus musculus)
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
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30n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after ...


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
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59n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after ...


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
PDB
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520n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell m...


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
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1.57E+3n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of 5HT2B (unknown origin)


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair
Adenosine A2a receptor


(Mus musculus)
BDBM50517307
PNG
(CHEMBL4463802)
Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(N[C@H]3C[C@@]4([H])CC[C@]3([H])C4)nc(Cl)nc12)C(=O)NC1CC1 |r,TLB:14:15:20.19:23|
Show InChI InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9-,10+,12+,13-,15+,16-,17-,22-/m0/s1
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2.65E+3n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from mouse A2A adenosine receptor expressed in HEK293 cell m...


J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
More data for this
Ligand-Target Pair