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BDBM50200941 (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE::2-ethylestradiol 3,17-O,O-bis-sulfamate::2-ethylestradiol-3,17-O,O-bis-sulfamate::CHEMBL425287

SMILES: CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O

InChI Key: InChIKey=LDOGEZTUWBORPG-SHBKTDNUNA-N

Data: 1 KI  2 IC50

PDB links: 2 PDB IDs match this monomer.

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 = 50200941   
Target
(Institution)
LigandTarget
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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50200941
PNG
((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...)
Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/s2
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PC cid
PC sid
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AffyNet 
PDB
Article
PubMed
232n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase 2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50200941
PNG
((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...)
Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/s2
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Article
PubMed
n/an/a 290n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50200941
PNG
((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...)
Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

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



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair