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PubMed code 11931610

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50111451
PNG
(2-[2-(3,4,5-Trihydroxy-6-{[2-(1-phenyl-ethylcarbam...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)NCC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O)c1ccccc1
Show InChI InChI=1S/C29H35N3O11/c1-15(16-7-3-2-4-8-16)31-28(40)18-10-6-5-9-17(18)27(39)30-14-21-25(37)26(38)24(36)20(43-21)13-22(33)32-19(29(41)42)11-12-23(34)35/h2-10,15,19-21,24-26,36-38H,11-14H2,1H3,(H,30,39)(H,31,40)(H,32,33)(H,34,35)(H,41,42)/t15-,19+,20?,21?,24?,25?,26?/m1/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 2.50E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of P-selectin glycoprotein ligand 1 (PSGL-1) fusion protein to immobilized soluble P-selectin in a P-selectin assay.

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
Alpha-1-acid glycoprotein 1


(Homo sapiens (Human))		BDBM50111451
PNG
(2-[2-(3,4,5-Trihydroxy-6-{[2-(1-phenyl-ethylcarbam...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)NCC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O)c1ccccc1
Show InChI InChI=1S/C29H35N3O11/c1-15(16-7-3-2-4-8-16)31-28(40)18-10-6-5-9-17(18)27(39)30-14-21-25(37)26(38)24(36)20(43-21)13-22(33)32-19(29(41)42)11-12-23(34)35/h2-10,15,19-21,24-26,36-38H,11-14H2,1H3,(H,30,39)(H,31,40)(H,32,33)(H,34,35)(H,41,42)/t15-,19+,20?,21?,24?,25?,26?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
PubMed
n/an/a 5.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of E-selectin to human recombinant AGP (alpha-1 acid glycoprotein) in a E-selectin assay

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
Alpha-1-acid glycoprotein 1


(Homo sapiens (Human))		BDBM50111453
PNG
((4R,5S)-2-{[(3S,4S,5S)-2-{[(2S,3S)-5-acetamido-6-h...)
Show SMILES C[C@@H]1O[C@@H](OC2C(NC(C)=O)C(O)O[C@@H](CO)[C@H]2OC2OC(CO)[C@H](O)[C@H](OC3(C[C@@H](O)[C@H](NC(=O)NC(=O)CC4OC(CO)C(O)C(O)C4O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2O)C(O)C(O)C1O
Show InChI InChI=1S/C38H63N3O29/c1-9-20(50)25(55)27(57)34(63-9)68-31-19(39-10(2)46)33(59)65-16(8-45)29(31)67-35-28(58)32(24(54)15(7-44)66-35)70-38(36(60)61)4-11(47)18(30(69-38)21(51)12(48)5-42)41-37(62)40-17(49)3-13-22(52)26(56)23(53)14(6-43)64-13/h9,11-16,18-35,42-45,47-48,50-59H,3-8H2,1-2H3,(H,39,46)(H,60,61)(H2,40,41,49,62)/p-1/t9-,11+,12+,13?,14?,15?,16-,18-,19?,20?,21+,22?,23?,24-,25?,26?,27?,28-,29+,30?,31?,32-,33?,34-,35?,38?/m0/s1
PDB
MMDB

KEGG

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antibodypedia
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PC cid
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Similars
PubMed
n/an/a 8.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of E-selectin to human recombinant AGP (alpha-1 acid glycoprotein) in a E-selectin assay

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50111452
PNG
((4R,5S)-5-[({[6-({[(1S)-1,3-dicarboxypropyl]carbam...)
Show SMILES C[C@@H]1O[C@@H](OC2C(NC(C)=O)C(O)O[C@@H](CO)[C@H]2OC2OC(CO)[C@H](O)[C@H](OC3(C[C@@H](O)[C@H](NC(=O)NCC4OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C4O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2O)C(O)C(O)C1O
Show InChI InChI=1S/C43H70N4O32/c1-11-24(57)29(62)31(64)39(72-11)77-35-23(45-12(2)51)38(68)74-19(10-50)33(35)76-40-32(65)36(28(61)18(9-49)75-40)79-43(41(69)70)6-14(52)22(34(78-43)25(58)15(53)8-48)47-42(71)44-7-17-27(60)30(63)26(59)16(73-17)5-20(54)46-13(37(66)67)3-4-21(55)56/h11,13-19,22-36,38-40,48-50,52-53,57-65,68H,3-10H2,1-2H3,(H,45,51)(H,46,54)(H,55,56)(H,66,67)(H,69,70)(H2,44,47,71)/p-1/t11-,13-,14+,15+,16?,17?,18?,19-,22-,23?,24?,25+,26?,27?,28-,29?,30?,31?,32-,33+,34?,35?,36-,38?,39-,40?,43?/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
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AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 2.50E+8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of P-selectin glycoprotein ligand 1 (PSGL-1) fusion protein to immobilized soluble P-selectin in a P-selectin assay.

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%