BindingDB logo
myBDB logout

BDBM50236719 CHEMBL4078926

SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1)C(=O)OCC

InChI Key: InChIKey=IMSSEVPFGYVOQG-RQEHDQILSA-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 = 50236719   
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
169n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins be...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
395n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibit of purified bovine Farnesyl protein transferase.


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
1.04E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Pentazocine from rat sigma 1 receptor


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
1.90E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]DTG from rat sigma 2 receptor


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
3.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50236719
PNG
(CHEMBL4078926)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(cc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H21ClN4O4S/c1-3-31-21(30)22-9-13(22)17(18(28)19(22)29)27-10-25-16-14(27)8-11(26-20(16)24-2)4-5-12-6-7-15(23)32-12/h6-8,10,13,17-19,28-29H,3,9H2,1-2H3,(H,24,26)/t13-,17-,18+,19+,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibit of purified bovine Farnesyl protein transferase.


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair