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Target
Sequence
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&
Ki
IC50
Kd
EC50
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ΔH°
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Found
29
hits Enz. Inhib. hit(s) with all data for entry = 50017717
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604362
(CHEMBL5185760)
Show SMILES
CCNc1ccc2cn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
10
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604357
(CHEMBL5177250)
Show SMILES
Cn1cc2cc(ccc2n1)-n1cc2ccc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
11
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604360
(CHEMBL5187048)
Show SMILES
Cn1cc2cc(ccc2n1)-n1cc2ccc(OCC(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
13
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604356
(CHEMBL5178902)
Show SMILES
Cn1cc2cc(ccc2n1)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
14
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
3D Structure (crystal)
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604355
(CHEMBL5207988)
Show SMILES
Cc1nc2ccc(cc2n1C)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
21
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604348
(CHEMBL5170690)
Show SMILES
COc1ccc(cc1)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Br)cc2)c1=O
Show InChI
PDB
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
22
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
3D Structure (crystal)
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604361
(CHEMBL5207874)
Show SMILES
CCOc1ccc2cn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
23
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604354
(CHEMBL5185699)
Show SMILES
Cn1cnc2ccc(cc12)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
31
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604359
(CHEMBL5206988)
Show SMILES
Cn1cc2cc(ccc2n1)-n1cc2ccc(OCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
32
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604348
(CHEMBL5170690)
Show SMILES
COc1ccc(cc1)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Br)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
34
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
3D Structure (crystal)
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604347
(CHEMBL5206904)
Show SMILES
CCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
34
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604353
(CHEMBL5183776)
Show SMILES
FC(F)(F)CNc1ncc2cn(-c3ccc4ncccc4c3)c(=O)c(-c3ccc(Br)cc3)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
46
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604346
(CHEMBL5176577)
Show SMILES
CCCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
48
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604345
(CHEMBL5180626)
Show SMILES
COc1ccc(cc1)-n1cc2cnc(NCC3CC3)nc2c(-c2ccc(Br)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
54
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604352
(CHEMBL5205028)
Show SMILES
FC(F)(F)CNc1ncc2cn(-c3ccc4ncccc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
79
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604358
(CHEMBL5183514)
Show SMILES
Cn1cc2cc(ccc2n1)-n1cc2ccc(CCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
101
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604351
(CHEMBL5208553)
Show SMILES
COc1ccc(cc1)-n1cc2cnc(NCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
113
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604336
(CHEMBL5188451)
Show SMILES
COc1ccc(cc1)N1Cc2c(C)nc(NCC3CC3)nc2C2(CCN(Cc3ccccc3F)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
250
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604335
(CHEMBL5196666)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3ccccc3F)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
320
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604349
(CHEMBL5175314)
Show SMILES
COc1ccc(cc1)-n1cc2cnc(NCCC(F)(F)F)nc2c(-c2ccc(Br)cc2)c1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
325
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604344
(CHEMBL5183201)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3cnc(N)s3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
410
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604340
(CHEMBL5183797)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3ccsc3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
510
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604339
(CHEMBL5184221)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3ccon3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
530
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604338
(CHEMBL5201203)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3cscn3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
610
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604342
(CHEMBL5198564)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3cc[nH]n3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
690
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604341
(CHEMBL5177072)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3cc[nH]c3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
2.01E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604350
(CHEMBL5181922)
Show SMILES
COc1ccc(cc1)-n1cc2cnc(nc2c(-c2ccc(Br)cc2)c1=O)N(C)CC(F)(F)F
Show InChI
PDB
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PC sid
UniChem
Article
PubMed
n/a
n/a
3.31E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604337
(CHEMBL5185744)
Show SMILES
Cc1nc(NCC2CC2)nc2c1COCC21CCN(Cc2ccccc2F)C1
Show InChI
PDB
UniProtKB/SwissProt
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PDB
UniChem
PDB
Article
PubMed
n/a
n/a
7.20E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
3D Structure (crystal)
S-adenosylmethionine synthase isoform type-2
(Human)
BDBM50604343
(CHEMBL5187600)
Show SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3cn[nH]c3)C2)C1=O
Show InChI
PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
7.83E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01595
BindingDB Entry DOI:
10.7270/Q28K7F57
More data for this
Ligand-Target Pair
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