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BDBM329887 (rac)-((1R,2R,3S,4R)-4-(2-(5-ethylbenzo[b]thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-::US10202389, Compound I-095::US9663525, Compound I-095::US9796725, Compound I-095

SMILES: CCc1ccc2sc(cc2c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1

InChI Key: InChIKey=MEJVUUFUGXLCAU-SLBVSICGSA-N

Data: 3 IC50

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 3 hits for monomerid = 329887   
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
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329887
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(5-ethylbenzo[b]thiophen...)
Show SMILES CCc1ccc2sc(cc2c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C22H25N5O5S2/c1-2-12-3-4-17-13(7-12)9-18(33-17)15-10-20-24-6-5-19(27(20)26-15)25-16-8-14(21(28)22(16)29)11-32-34(23,30)31/h3-7,9-10,14,16,21-22,25,28-29H,2,8,11H2,1H3,(H2,23,30,31)/t14-,16-,21-,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)

More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 2 (SAE2)


(Homo sapiens (Human))
BDBM329887
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(5-ethylbenzo[b]thiophen...)
Show SMILES CCc1ccc2sc(cc2c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C22H25N5O5S2/c1-2-12-3-4-17-13(7-12)9-18(33-17)15-10-20-24-6-5-19(27(20)26-15)25-16-8-14(21(28)22(16)29)11-32-34(23,30)31/h3-7,9-10,14,16,21-22,25,28-29H,2,8,11H2,1H3,(H2,23,30,31)/t14-,16-,21-,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
he UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubiq...


US Patent US9796725 (2017)

More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme 1


(Homo sapiens (Human))
BDBM329887
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(5-ethylbenzo[b]thiophen...)
Show SMILES CCc1ccc2sc(cc2c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C22H25N5O5S2/c1-2-12-3-4-17-13(7-12)9-18(33-17)15-10-20-24-6-5-19(27(20)26-15)25-16-8-14(21(28)22(16)29)11-32-34(23,30)31/h3-7,9-10,14,16,21-22,25,28-29H,2,8,11H2,1H3,(H2,23,30,31)/t14-,16-,21-,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US10202389 (2019)

More data for this
Ligand-Target Pair