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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Siderocalin (Scn)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Siderocalin (Scn)


(Homo sapiens)
BDBM104011
PNG
(Fluvibactin)
Show SMILES C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
Show InChI InChI=1S/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24+/m1/s1
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KEGG

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Article
PubMed
n/an/an/a 34n/an/an/a7.4n/a



University of California



Assay Description
The ligand solutions (10uM siderophore, TBS with 5% (v/v) DMSO, pH 7.4) were prepared from 4mM stock solution in DMSO. The protein solution was pre...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Siderocalin (Scn)


(Homo sapiens)
BDBM104014
PNG
(Vibriobactin A)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O
Show InChI InChI=1S/C35H43N5O13/c1-18(41)26(38-32(50)21-9-4-12-24(44)29(21)47)34(52)37-15-7-17-40(16-6-14-36-31(49)20-8-3-11-23(43)28(20)46)35(53)27(19(2)42)39-33(51)22-10-5-13-25(45)30(22)48/h3-5,8-13,18-19,26-27,41-48H,6-7,14-17H2,1-2H3,(H,36,49)(H,37,52)(H,38,50)(H,39,51)/t18-,19-,26+,27+/m1/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 18n/an/an/a7.4n/a



University of California



Assay Description
The ligand solutions (10uM siderophore, TBS with 5% (v/v) DMSO, pH 7.4) were prepared from 4mM stock solution in DMSO. The protein solution was pre...


Citation and Details
More data for this
Ligand-Target Pair
Siderocalin (Scn)


(Homo sapiens)
BDBM104013
PNG
(Vibriobactin)
Show SMILES C[C@H]1OC(=NC1C(=O)CCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O
Show InChI InChI=1S/C36H40N4O11/c1-19-28(38-34(50-19)22-10-6-14-26(43)31(22)46)24(41)12-3-4-17-40(18-8-16-37-33(48)21-9-5-13-25(42)30(21)45)36(49)29-20(2)51-35(39-29)23-11-7-15-27(44)32(23)47/h5-7,9-11,13-15,19-20,28-29,42-47H,3-4,8,12,16-18H2,1-2H3,(H,37,48)/t19-,20-,28?,29+/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 56n/an/an/a7.4n/a



University of California



Assay Description
The ligand solutions (10uM siderophore, TBS with 5% (v/v) DMSO, pH 7.4) were prepared from 4mM stock solution in DMSO. The protein solution was pre...


Citation and Details
More data for this
Ligand-Target Pair
Siderocalin (Scn)


(Homo sapiens)
BDBM104012
PNG
(Fluvibactin A)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
Show InChI InChI=1S/C31H36N4O11/c1-17(36)24(34-30(45)20-9-4-12-23(39)27(20)42)31(46)35(15-5-13-32-28(43)18-7-2-10-21(37)25(18)40)16-6-14-33-29(44)19-8-3-11-22(38)26(19)41/h2-4,7-12,17,24,36-42H,5-6,13-16H2,1H3,(H,32,43)(H,33,44)(H,34,45)/t17-,24+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 12n/an/an/a7.4n/a



University of California



Assay Description
The ligand solutions (10uM siderophore, TBS with 5% (v/v) DMSO, pH 7.4) were prepared from 4mM stock solution in DMSO. The protein solution was pre...


Citation and Details
More data for this
Ligand-Target Pair