Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50016557 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Adenosine deaminase
(Homo sapiens (Human)) | BDBM22947
(1-[(2R)-4-{5-[3-(4-chlorophenyl)propoxy]-1-methyl-...)Show SMILES Cn1cc(CC[C@H](CO)n2cnc(c2)C(N)=O)c2cc(OCCCc3ccc(Cl)cc3)ccc12 |r| Show InChI InChI=1S/C26H29ClN4O3/c1-30-14-19(6-9-21(16-32)31-15-24(26(28)33)29-17-31)23-13-22(10-11-25(23)30)34-12-2-3-18-4-7-20(27)8-5-18/h4-5,7-8,10-11,13-15,17,21,32H,2-3,6,9,12,16H2,1H3,(H2,28,33)/t21-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Homo sapiens (Human)) | BDBM50170633
(1-((1R,2S)-1-{2-[2-(4-Chloro-phenyl)-benzooxazol-7...)Show SMILES C[C@H](O)[C@@H](CCc1cccc2nc(oc12)-c1ccc(Cl)cc1)n1cnc(c1)C(N)=O Show InChI InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Homo sapiens (Human)) | BDBM50170634
(1-((1R,2S)-1-{2-[2-(4-Chloro-phenyl)-benzooxazol-4...)Show SMILES C[C@H](O)[C@@H](CCc1cccc2oc(nc12)-c1ccc(Cl)cc1)n1cnc(c1)C(N)=O Show InChI InChI=1S/C22H21ClN4O3/c1-13(28)18(27-11-17(21(24)29)25-12-27)10-7-14-3-2-4-19-20(14)26-22(30-19)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,18,28H,7,10H2,1H3,(H2,24,29)/t13-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair | |
Adenosine deaminase
(Homo sapiens (Human)) | BDBM22949
(1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-...)Show SMILES C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(c1)C(N)=O |r| Show InChI InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
| MMDB
PDB
Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Adenosine deaminase
(Homo sapiens (Human)) | BDBM22948
(1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)pro...)Show SMILES C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(c1)C(N)=O |r| Show InChI InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine deaminase
(Homo sapiens (Human)) | BDBM22919
(1-[1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imi...)Show InChI InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 570 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine deaminase
(Homo sapiens (Human)) | BDBM50170632
(CHEMBL93647 | N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMIN...)Show SMILES NC(N)=Nc1nc(cs1)-c1ccc(CNc2nc3ccccc3[nH]2)s1 |(14.92,-6.19,;13.82,-5.13,;12.34,-5.56,;14.19,-3.64,;13.07,-2.57,;11.56,-2.83,;10.83,-1.48,;11.91,-.36,;13.3,-1.03,;9.32,-1.27,;8.59,.09,;7.08,-.17,;6.87,-1.69,;5.51,-2.41,;4.21,-1.59,;2.85,-2.32,;2.64,-3.86,;1.12,-4.11,;.29,-5.44,;-1.25,-5.37,;-1.98,-4,;-1.14,-2.71,;.38,-2.76,;1.45,-1.64,;8.24,-2.36,)| Show InChI InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against adenosine deaminase |
J Med Chem 48: 4750-3 (2005)
Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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