BindingDB logo
myBDB logout

11 similar compounds to monomer 50147620

Compile data set for download or QSAR
Wt: 100.0
BDBM50147628
Wt: 177.1
BDBM50147629
Wt: 531.4
BDBM50147613
Wt: 362.4
BDBM50147610
Wt: 408.4
BDBM50147602
Wt: 453.5
BDBM50167507
Wt: 499.6
BDBM50167509
Wt: 457.9
BDBM50167504
Wt: 453.5
BDBM50167502
Wt: 437.5
BDBM50167505
Wt: 491.5
BDBM50192321

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50147628,50147629,50147613,50147610,50147602,50167507,50167509,50167504,50167502,50167505,50192321   
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 D2 and D3


(Rattus norvegicus (Rat))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
1.12n/an/an/an/an/an/an/an/a



Indivior UK Limited

US Patent


Assay Description
[125I]-7OH-PIPAT Binding Assay at rat native D3 receptor on membranes from rat ventral striatum. Homogenates from frozen rat brain ventral striatum (...


US Patent US10239870 (2019)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Dopamine D2 S receptor


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
646n/an/an/an/an/an/an/an/a



Indivior UK Limited

US Patent


Assay Description
CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended ...


US Patent US10239870 (2019)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
724n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50147629
PNG
(CHEMBL1207990)
Show SMILES OS(=O)(=O)NS(O)(=O)=O
Show InChI InChI=1S/H3NO6S2/c2-8(3,4)1-9(5,6)7/h1H,(H,2,3,4)(H,5,6,7)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 26: 1406-10 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.072
BindingDB Entry DOI: 10.7270/Q2W95C24
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50147628
PNG
(CHEMBL1207889)
Show SMILES OS(F)(=O)=O
Show InChI InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
4.60E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 26: 1406-10 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.072
BindingDB Entry DOI: 10.7270/Q2W95C24
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50147629
PNG
(CHEMBL1207990)
Show SMILES OS(=O)(=O)NS(O)(=O)=O
Show InChI InChI=1S/H3NO6S2/c2-8(3,4)1-9(5,6)7/h1H,(H,2,3,4)(H,5,6,7)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.60E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 26: 1406-10 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.072
BindingDB Entry DOI: 10.7270/Q2W95C24
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50147628
PNG
(CHEMBL1207889)
Show SMILES OS(F)(=O)=O
Show InChI InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
7.90E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 26: 1406-10 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.072
BindingDB Entry DOI: 10.7270/Q2W95C24
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167507
PNG
(CHEMBL3799404)
Show SMILES COc1cccc(N2CCCCC2)c1CN\C(N)=N\C(=O)c1ccc(C[C@H](N)C(O)=O)cc1
Show InChI InChI=1/C24H31N5O4/c1-33-21-7-5-6-20(29-12-3-2-4-13-29)18(21)15-27-24(26)28-22(30)17-10-8-16(9-11-17)14-19(25)23(31)32/h5-11,19H,2-4,12-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t19-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167509
PNG
(CHEMBL3797417)
Show SMILES N[C@@H](Cc1ccc(cc1)C(=O)\N=C(/N)NCc1cc(ccc1N1CCCCC1)-c1ccccc1)C(O)=O
Show InChI InChI=1/C29H33N5O3/c30-25(28(36)37)17-20-9-11-22(12-10-20)27(35)33-29(31)32-19-24-18-23(21-7-3-1-4-8-21)13-14-26(24)34-15-5-2-6-16-34/h1,3-4,7-14,18,25H,2,5-6,15-17,19,30H2,(H,36,37)(H3,31,32,33,35)/t25-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>7.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>7.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>7.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 933n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50192321
PNG
(CHEMBL3949662 | US10239870, Example 151)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)nnc1-c1cccnc1
Show InChI InChI=1/C24H25F4N5S/c1-32-21(16-4-2-8-29-14-16)30-31-22(32)34-11-3-9-33-10-7-23(15-33)13-19(23)18-6-5-17(12-20(18)25)24(26,27)28/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>7.00E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167505
PNG
(CHEMBL3799920)
Show SMILES Cc1ccc(N2CCCCC2)c(CN\C(N)=N\C(=O)c2ccc(C[C@H](N)C(O)=O)cc2)c1
Show InChI InChI=1/C24H31N5O3/c1-16-5-10-21(29-11-3-2-4-12-29)19(13-16)15-27-24(26)28-22(30)18-8-6-17(7-9-18)14-20(25)23(31)32/h5-10,13,20H,2-4,11-12,14-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t20-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167504
PNG
(CHEMBL3798319)
Show SMILES N[C@@H](Cc1ccc(cc1)C(=O)\N=C(/N)NCc1c(Cl)cccc1N1CCCCC1)C(O)=O
Show InChI InChI=1/C23H28ClN5O3/c24-18-5-4-6-20(29-11-2-1-3-12-29)17(18)14-27-23(26)28-21(30)16-9-7-15(8-10-16)13-19(25)22(31)32/h4-10,19H,1-3,11-14,25H2,(H,31,32)(H3,26,27,28,30)/t19-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167502
PNG
(CHEMBL3797373)
Show SMILES COc1cccc(CN\C(N)=N\C(=O)c2ccc(C[C@H](N)C(O)=O)cc2)c1N1CCCCC1
Show InChI InChI=1/C24H31N5O4/c1-33-20-7-5-6-18(21(20)29-12-3-2-4-13-29)15-27-24(26)28-22(30)17-10-8-16(9-11-17)14-19(25)23(31)32/h5-11,19H,2-4,12-15,25H2,1H3,(H,31,32)(H3,26,27,28,30)/t19-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50147613
PNG
(CHEMBL3764778)
Show SMILES OC(=O)CN(Cc1ccc(cc1)-c1ccccc1OC(F)(F)F)S(=O)(=O)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C23H18F5NO6S/c24-22(25)34-17-9-11-18(12-10-17)36(32,33)29(14-21(30)31)13-15-5-7-16(8-6-15)19-3-1-2-4-20(19)35-23(26,27)28/h1-12,22H,13-14H2,(H,30,31)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-M...


Bioorg Med Chem 24: 1455-68 (2016)


Article DOI: 10.1016/j.bmc.2016.02.006
BindingDB Entry DOI: 10.7270/Q2RJ4MBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50147602
PNG
(CHEMBL3764166)
Show SMILES COc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
Show InChI InChI=1S/C24H28N2O4/c1-28-22-16-24(27)30-23-15-20(7-8-21(22)23)29-14-11-25-19-9-12-26(13-10-19)17-18-5-3-2-4-6-18/h2-8,15-16,19,25H,9-14,17H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.29E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180...


Bioorg Med Chem 24: 1528-39 (2016)


Article DOI: 10.1016/j.bmc.2016.02.023
BindingDB Entry DOI: 10.7270/Q2125VHK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50147610
PNG
(CHEMBL3765442)
Show SMILES Cc1cc(=O)oc2cc(CNC3CCN(Cc4ccccc4)CC3)ccc12
Show InChI InChI=1S/C23H26N2O2/c1-17-13-23(26)27-22-14-19(7-8-21(17)22)15-24-20-9-11-25(12-10-20)16-18-5-3-2-4-6-18/h2-8,13-14,20,24H,9-12,15-16H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.28E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180...


Bioorg Med Chem 24: 1528-39 (2016)


Article DOI: 10.1016/j.bmc.2016.02.023
BindingDB Entry DOI: 10.7270/Q2125VHK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50147602
PNG
(CHEMBL3764166)
Show SMILES COc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
Show InChI InChI=1S/C24H28N2O4/c1-28-22-16-24(27)30-23-15-20(7-8-21(22)23)29-14-11-25-19-9-12-26(13-10-19)17-18-5-3-2-4-6-18/h2-8,15-16,19,25H,9-14,17H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.64E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to...


Bioorg Med Chem 24: 1528-39 (2016)


Article DOI: 10.1016/j.bmc.2016.02.023
BindingDB Entry DOI: 10.7270/Q2125VHK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50147610
PNG
(CHEMBL3765442)
Show SMILES Cc1cc(=O)oc2cc(CNC3CCN(Cc4ccccc4)CC3)ccc12
Show InChI InChI=1S/C23H26N2O2/c1-17-13-23(26)27-22-14-19(7-8-21(17)22)15-24-20-9-11-25(12-10-20)16-18-5-3-2-4-6-18/h2-8,13-14,20,24H,9-12,15-16H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.08E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to...


Bioorg Med Chem 24: 1528-39 (2016)


Article DOI: 10.1016/j.bmc.2016.02.023
BindingDB Entry DOI: 10.7270/Q2125VHK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50147602
PNG
(CHEMBL3764166)
Show SMILES COc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
Show InChI InChI=1S/C24H28N2O4/c1-28-22-16-24(27)30-23-15-20(7-8-21(22)23)29-14-11-25-19-9-12-26(13-10-19)17-18-5-3-2-4-6-18/h2-8,15-16,19,25H,9-14,17H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.36E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis


Bioorg Med Chem 24: 1528-39 (2016)


Article DOI: 10.1016/j.bmc.2016.02.023
BindingDB Entry DOI: 10.7270/Q2125VHK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50147610
PNG
(CHEMBL3765442)
Show SMILES Cc1cc(=O)oc2cc(CNC3CCN(Cc4ccccc4)CC3)ccc12
Show InChI InChI=1S/C23H26N2O2/c1-17-13-23(26)27-22-14-19(7-8-21(17)22)15-24-20-9-11-25(12-10-20)16-18-5-3-2-4-6-18/h2-8,13-14,20,24H,9-12,15-16H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.93E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using p-tyramine substrate after 15 mins by fluorimetric analysis


Bioorg Med Chem 24: 1528-39 (2016)


Article DOI: 10.1016/j.bmc.2016.02.023
BindingDB Entry DOI: 10.7270/Q2125VHK
More data for this
Ligand-Target Pair