Found 2 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50327302' 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 |
|---|
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50327302
(CHEMBL1256530 | CHEMBL1256583)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-c2ccc(F)cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]-[#6](=O)-[#6](=O)-[#7]-c2ccc(Cl)cc2)-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-1)-[#6](-[#7])=O |r| Show InChI InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 7.10 | n/a | n/a | n/a | n/a |
Tokyo Medical and Dental University
Curated by ChEMBL
| Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 20: 5853-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50327302
(CHEMBL1256530 | CHEMBL1256583)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-c2ccc(F)cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]-[#6](=O)-[#6](=O)-[#7]-c2ccc(Cl)cc2)-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-1)-[#6](-[#7])=O |r| Show InChI InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 7.10 | n/a | n/a | n/a | n/a |
Tokyo Medical and Dental University
Curated by ChEMBL
| Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 20: 5853-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH |
More data for this
Ligand-Target Pair | |
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