Found 8 hits of Enzyme Inhibition Constant Data 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 |
|---|
E-selectin
(Homo sapiens (Human)) | BDBM50291604
(CHEMBL3215457 | CHEMBL441009 | Sialyl Lewis X Anal...)Show SMILES [Na+].[Na+].C[C@H]1O[C@H](O[C@H]2[C@@H](NC(=O)c3ccc4ccccc4c3)[C@@H](OCc3cccc(CO[C@@H]4O[C@@H](CO)[C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4NC(=O)c4ccc5ccccc5c4)c3)O[C@H](CO)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O[C@]3(C[C@H](O)[C@H](NC(C)=O)[C@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O Show InChI InChI=1S/C88H118N4O46/c1-33-57(105)63(111)65(113)81(125-33)133-73-55(91-77(117)43-18-16-39-12-5-7-14-41(39)21-43)79(129-51(29-97)69(73)131-83-67(115)75(61(109)49(27-95)127-83)137-87(85(119)120)23-45(101)53(89-35(3)99)71(135-87)59(107)47(103)25-93)123-31-37-10-9-11-38(20-37)32-124-80-56(92-78(118)44-19-17-40-13-6-8-15-42(40)22-44)74(134-82-66(114)64(112)58(106)34(2)126-82)70(52(30-98)130-80)132-84-68(116)76(62(110)50(28-96)128-84)138-88(86(121)122)24-46(102)54(90-36(4)100)72(136-88)60(108)48(104)26-94/h5-22,33-34,45-76,79-84,93-98,101-116H,23-32H2,1-4H3,(H,89,99)(H,90,100)(H,91,117)(H,92,118)(H,119,120)(H,121,122)/p-2/t33?,34?,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59-,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,79?,80?,81?,82?,83?,84?,87?,88?/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
| n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50366494
(CHEMBL1793853)Show SMILES CO[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OCCCc3cccc(CCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](OC)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)c4ccc5ccccc5c4)c3)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]1O |r| Show InChI InChI=1S/C92H126N4O46/c1-37-59(107)63(111)65(113)85(129-37)135-75-57(95-79(119)47-24-22-43-18-7-9-20-45(43)29-47)81(131-53(35-99)71(75)133-87-69(117)77(67(115)83(125-5)137-87)141-91(89(121)122)31-49(103)55(93-39(3)101)73(139-91)61(109)51(105)33-97)127-26-12-16-41-14-11-15-42(28-41)17-13-27-128-82-58(96-80(120)48-25-23-44-19-8-10-21-46(44)30-48)76(136-86-66(114)64(112)60(108)38(2)130-86)72(54(36-100)132-82)134-88-70(118)78(68(116)84(126-6)138-88)142-92(90(123)124)32-50(104)56(94-40(4)102)74(140-92)62(110)52(106)34-98/h7-11,14-15,18-25,28-30,37-38,49-78,81-88,97-100,103-118H,12-13,16-17,26-27,31-36H2,1-6H3,(H,93,101)(H,94,102)(H,95,119)(H,96,120)(H,121,122)(H,123,124)/p-2/t37-,38-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,81+,82+,83-,84-,85-,86-,87+,88+,91-,92-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50291607
(CHEMBL3215454 | CHEMBL415369 | Sialyl Lewis X Anal...)Show SMILES [Na+].[Na+].C[C@H]1O[C@H](O[C@H]2[C@@H](NC(=O)c3ccc4ccccc4c3)[C@@H](OCCCOc3cccc(OCCCO[C@@H]4O[C@@H](CO)[C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4NC(=O)c4ccc5ccccc5c4)c3)O[C@H](CO)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O[C@]3(C[C@H](O)[C@H](NC(C)=O)[C@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O Show InChI InChI=1S/C92H126N4O48/c1-37-61(109)67(115)69(117)85(131-37)139-77-59(95-81(121)45-20-18-41-12-5-7-14-43(41)26-45)83(135-55(35-101)73(77)137-87-71(119)79(65(113)53(33-99)133-87)143-91(89(123)124)29-49(105)57(93-39(3)103)75(141-91)63(111)51(107)31-97)129-24-10-22-127-47-16-9-17-48(28-47)128-23-11-25-130-84-60(96-82(122)46-21-19-42-13-6-8-15-44(42)27-46)78(140-86-70(118)68(116)62(110)38(2)132-86)74(56(36-102)136-84)138-88-72(120)80(66(114)54(34-100)134-88)144-92(90(125)126)30-50(106)58(94-40(4)104)76(142-92)64(112)52(108)32-98/h5-9,12-21,26-28,37-38,49-80,83-88,97-102,105-120H,10-11,22-25,29-36H2,1-4H3,(H,93,103)(H,94,104)(H,95,121)(H,96,122)(H,123,124)(H,125,126)/p-2/t37?,38?,49?,50?,51-,52-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63-,64-,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,83?,84?,85?,86?,87?,88?,91?,92?/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
| n/a | n/a | 3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50403643
(CHEMBL2021325)Show SMILES COC(=O)N[C@@H]1C(O)C(OC2[C@@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OCCCO[C@@H]4CCC[C@@H](C4)OCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)C(OC6C(O)[C@@H](NC(=O)OC)C(O[C@H]6C([O-])=O)[C@H](O)[C@H](O)CO)C5O)C(O[C@@H]5OC(C)[C@H](O)C(O)C5O)C4Nc4ccc5ccccc5c4)C(Nc4ccc5ccccc5c4)C3O[C@@H]3OC(C)[C@H](O)C(O)C3O)C2O)[C@@H](OC1[C@H](O)[C@H](O)CO)C(O)=O |r| Show InChI InChI=1S/C90H132N4O48/c1-35-55(103)63(111)65(113)85(129-35)141-73-53(91-41-20-18-37-12-5-7-14-39(37)26-41)83(133-49(33-99)69(73)139-87-67(115)75(59(107)47(31-97)131-87)137-77-61(109)51(93-89(121)123-3)71(57(105)45(101)29-95)135-79(77)81(117)118)127-24-10-22-125-43-16-9-17-44(28-43)126-23-11-25-128-84-54(92-42-21-19-38-13-6-8-15-40(38)27-42)74(142-86-66(114)64(112)56(104)36(2)130-86)70(50(34-100)134-84)140-88-68(116)76(60(108)48(32-98)132-88)138-78-62(110)52(94-90(122)124-4)72(58(106)46(102)30-96)136-80(78)82(119)120/h5-8,12-15,18-21,26-27,35-36,43-80,83-88,91-92,95-116H,9-11,16-17,22-25,28-34H2,1-4H3,(H,93,121)(H,94,122)(H,117,118)(H,119,120)/p-1/t35?,36?,43-,44+,45-,46-,47?,48?,49?,50?,51-,52-,53?,54?,55+,56+,57-,58-,59+,60+,61?,62?,63?,64?,65?,66?,67?,68?,69-,70-,71?,72?,73?,74?,75?,76?,77?,78?,79-,80-,83-,84-,85+,86+,87+,88+/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
| n/a | n/a | 4.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50403644
(CHEMBL2021326)Show SMILES COC(=O)N[C@@H]1C(O)C(OC2[C@@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OCCCO[C@H]4CCC[C@@H](C4)OCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)C(OC6C(O)[C@@H](NC(=O)OC)C(O[C@H]6C([O-])=O)[C@H](O)[C@H](O)CO)C5O)C(O[C@@H]5OC(C)[C@H](O)C(O)C5O)C4Nc4ccc5ccccc5c4)C(Nc4ccc5ccccc5c4)C3O[C@@H]3OC(C)[C@H](O)C(O)C3O)C2O)[C@@H](OC1[C@H](O)[C@H](O)CO)C(O)=O |r| Show InChI InChI=1S/C90H132N4O48/c1-35-55(103)63(111)65(113)85(129-35)141-73-53(91-41-20-18-37-12-5-7-14-39(37)26-41)83(133-49(33-99)69(73)139-87-67(115)75(59(107)47(31-97)131-87)137-77-61(109)51(93-89(121)123-3)71(57(105)45(101)29-95)135-79(77)81(117)118)127-24-10-22-125-43-16-9-17-44(28-43)126-23-11-25-128-84-54(92-42-21-19-38-13-6-8-15-40(38)27-42)74(142-86-66(114)64(112)56(104)36(2)130-86)70(50(34-100)134-84)140-88-68(116)76(60(108)48(32-98)132-88)138-78-62(110)52(94-90(122)124-4)72(58(106)46(102)30-96)136-80(78)82(119)120/h5-8,12-15,18-21,26-27,35-36,43-80,83-88,91-92,95-116H,9-11,16-17,22-25,28-34H2,1-4H3,(H,93,121)(H,94,122)(H,117,118)(H,119,120)/p-1/t35?,36?,43-,44-,45+,46+,47?,48?,49?,50?,51+,52+,53?,54?,55-,56-,57+,58+,59-,60-,61?,62?,63?,64?,65?,66?,67?,68?,69+,70+,71?,72?,73?,74?,75?,76?,77?,78?,79+,80+,83+,84+,85-,86-,87-,88-/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
| n/a | n/a | 4.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50291605
(CHEMBL266073 | CHEMBL3215453 | Sialyl Lewis X Anal...)Show SMILES [Na+].[Na+].C[C@H]1O[C@H](O[C@H]2[C@@H](NC(=O)c3ccc4ccccc4c3)[C@@H](OCCc3cccc(CCO[C@@H]4O[C@@H](CO)[C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4NC(=O)c4ccc5ccccc5c4)c3)O[C@H](CO)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O[C@]3(C[C@H](O)[C@H](NC(C)=O)[C@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O Show InChI InChI=1S/C90H122N4O46/c1-35-59(107)65(113)67(115)83(127-35)135-75-57(93-79(119)45-18-16-41-12-5-7-14-43(41)25-45)81(131-53(33-99)71(75)133-85-69(117)77(63(111)51(31-97)129-85)139-89(87(121)122)27-47(103)55(91-37(3)101)73(137-89)61(109)49(105)29-95)125-22-20-39-10-9-11-40(24-39)21-23-126-82-58(94-80(120)46-19-17-42-13-6-8-15-44(42)26-46)76(136-84-68(116)66(114)60(108)36(2)128-84)72(54(34-100)132-82)134-86-70(118)78(64(112)52(32-98)130-86)140-90(88(123)124)28-48(104)56(92-38(4)102)74(138-90)62(110)50(106)30-96/h5-19,24-26,35-36,47-78,81-86,95-100,103-118H,20-23,27-34H2,1-4H3,(H,91,101)(H,92,102)(H,93,119)(H,94,120)(H,121,122)(H,123,124)/p-2/t35?,36?,47?,48?,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61-,62-,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,81?,82?,83?,84?,85?,86?,89?,90?/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
| n/a | n/a | 6.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50291609
(CHEMBL3215458 | CHEMBL410026 | Sialyl Lewis X Anal...)Show SMILES [Na+].C[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(=O)c3ccc4ccccc4c3)[C@H](OCCCc3cccc(CCCO)c3)O[C@@H](CO)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C52H72N2O24/c1-24-37(62)40(65)41(66)49(72-24)76-45-36(54-47(68)30-15-14-28-12-3-4-13-29(28)19-30)48(71-17-7-11-27-9-5-8-26(18-27)10-6-16-55)74-34(23-58)43(45)75-50-42(67)46(39(64)33(22-57)73-50)78-52(51(69)70)20-31(60)35(53-25(2)59)44(77-52)38(63)32(61)21-56/h3-5,8-9,12-15,18-19,24,31-46,48-50,55-58,60-67H,6-7,10-11,16-17,20-23H2,1-2H3,(H,53,59)(H,54,68)(H,69,70)/p-1/t24?,31?,32-,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?,49?,50?,52?/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
| n/a | n/a | 2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
More data for this
Ligand-Target Pair | |
E-selectin
(Homo sapiens (Human)) | BDBM50215368
(CHEMBL3215455)Show SMILES CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O Show InChI InChI=1S/C33H56N2O23/c1-5-51-29-18(35-12(4)40)27(56-30-23(47)22(46)19(43)10(2)52-30)25(16(9-38)54-29)55-31-24(48)28(21(45)15(8-37)53-31)58-33(32(49)50)6-13(41)17(34-11(3)39)26(57-33)20(44)14(42)7-36/h10,13-31,36-38,41-48H,5-9H2,1-4H3,(H,34,39)(H,35,40)(H,49,50)/t10-,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31-,33-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyclocytic leukemia cells) to recombinant human soluble E-selec... |
Bioorg Med Chem Lett 7: 989-992 (1997)
Article DOI: 10.1016/S0960-894X(97)00156-X
BindingDB Entry DOI: 10.7270/Q2H995Q8 |
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Ligand-Target Pair | |
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