Found 9 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 |
|---|
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50166106
(CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| Purchase
CHEMBL
PC cid
PC sid
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Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244304
(5-((S)-2-Guanidino-4-methyl-pentanoylamino)-1-(3-g...)Show SMILES CC(C)C[C@H](N=C(N)N)C(=O)Nc1ccc2n(CCCN=C(N)N)c(cc2c1)C(=O)NCCc1c[nH]c2ccccc12 |r,wU:4.4,(-4.02,2.9,;-4.02,1.36,;-2.69,.59,;-5.36,.59,;-5.36,-.95,;-6.69,-1.72,;-8.02,-.95,;-9.36,-1.72,;-8.02,.59,;-4.02,-1.72,;-4.02,-3.26,;-2.69,-.95,;-1.36,-1.72,;-1.36,-3.26,;-.02,-4.03,;1.31,-3.26,;2.78,-3.74,;3.26,-5.21,;2.23,-6.35,;2.71,-7.82,;1.68,-8.96,;2.15,-10.43,;1.12,-11.57,;3.66,-10.75,;3.7,-2.49,;2.78,-1.23,;1.31,-1.71,;-.03,-.95,;5.24,-2.49,;6.01,-3.82,;6.01,-1.15,;7.55,-1.15,;8.31,.18,;9.85,.18,;10.76,1.43,;12.23,.96,;12.23,-.58,;13.36,-1.6,;13.05,-3.1,;11.59,-3.58,;10.45,-2.55,;10.77,-1.05,)| Show InChI InChI=1S/C30H40N10O2/c1-18(2)14-24(39-30(33)34)27(41)38-21-8-9-25-20(15-21)16-26(40(25)13-5-11-36-29(31)32)28(42)35-12-10-19-17-37-23-7-4-3-6-22(19)23/h3-4,6-9,15-18,24,37H,5,10-14H2,1-2H3,(H,35,42)(H,38,41)(H4,31,32,36)(H4,33,34,39)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
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PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244306
(5-((S)-2-Guanidino-3-phenyl-propionylamino)-1-(3-g...)Show SMILES NC(N)=NCCCn1c(cc2cc(NC(=O)[C@H](Cc3ccccc3)N=C(N)N)ccc12)C(=O)NCCc1c[nH]c2ccccc12 |r,wU:16.24,(1.38,-29.21,;2.41,-28.07,;3.92,-28.39,;1.93,-26.6,;2.96,-25.46,;2.49,-23.99,;3.52,-22.85,;3.04,-21.38,;3.95,-20.13,;3.04,-18.87,;1.56,-19.35,;.23,-18.59,;-1.1,-19.36,;-2.43,-18.59,;-3.77,-19.36,;-3.77,-20.9,;-5.1,-18.59,;-5.1,-17.05,;-3.77,-16.28,;-2.43,-17.06,;-1.1,-16.29,;-1.1,-14.75,;-2.44,-13.98,;-3.77,-14.76,;-6.43,-19.36,;-7.77,-18.59,;-9.1,-19.36,;-7.77,-17.05,;-1.1,-20.9,;.23,-21.67,;1.57,-20.9,;5.49,-20.13,;6.26,-21.46,;6.26,-18.79,;7.8,-18.79,;8.57,-17.46,;10.11,-17.46,;11.02,-16.21,;12.48,-16.68,;12.49,-18.22,;13.62,-19.24,;13.31,-20.74,;11.84,-21.22,;10.7,-20.19,;11.02,-18.69,)| Show InChI InChI=1S/C33H38N10O2/c34-32(35)39-14-6-16-43-28-12-11-24(41-30(44)27(42-33(36)37)17-21-7-2-1-3-8-21)18-23(28)19-29(43)31(45)38-15-13-22-20-40-26-10-5-4-9-25(22)26/h1-5,7-12,18-20,27,40H,6,13-17H2,(H,38,45)(H,41,44)(H4,34,35,39)(H4,36,37,42)/t27-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
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PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244305
(5-((R)-2-Guanidino-4-methyl-pentanoylamino)-1-(3-g...)Show SMILES CC(C)C[C@@H](N=C(N)N)C(=O)Nc1ccc2n(CCCN=C(N)N)c(cc2c1)C(=O)NCCc1c[nH]c2ccccc12 |r,wD:4.4,(20.23,2.98,;20.23,1.44,;21.57,.67,;18.9,.67,;18.9,-.87,;17.57,-1.64,;16.23,-.87,;14.9,-1.64,;16.23,.67,;20.24,-1.64,;20.24,-3.18,;21.57,-.87,;22.9,-1.64,;22.9,-3.19,;24.24,-3.96,;25.57,-3.19,;27.04,-3.66,;27.52,-5.13,;26.49,-6.27,;26.97,-7.74,;25.94,-8.88,;26.41,-10.35,;25.38,-11.49,;27.92,-10.67,;27.95,-2.41,;27.04,-1.15,;25.57,-1.63,;24.23,-.87,;29.49,-2.41,;30.27,-3.74,;30.26,-1.07,;31.8,-1.07,;32.57,.26,;34.11,.26,;35.02,1.51,;36.49,1.03,;36.49,-.51,;37.62,-1.53,;37.31,-3.02,;35.85,-3.5,;34.71,-2.47,;35.03,-.98,)| Show InChI InChI=1S/C30H40N10O2/c1-18(2)14-24(39-30(33)34)27(41)38-21-8-9-25-20(15-21)16-26(40(25)13-5-11-36-29(31)32)28(42)35-12-10-19-17-37-23-7-4-3-6-22(19)23/h3-4,6-9,15-18,24,37H,5,10-14H2,1-2H3,(H,35,42)(H,38,41)(H4,31,32,36)(H4,33,34,39)/t24-/m1/s1 | PDB
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| CHEMBL
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PubMed
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244303
(CHEMBL480502 | N-[2-(2-Guanidino-ethyl)-1-(2-napht...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-c1cc2cc(-[#7]-[#6](=O)-[#6]-[#6]-c3ccc(-[#8])cc3)ccc2n1-[#6]-[#6]-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H33N5O2/c33-32(34)35-17-15-28-21-26-20-27(36-31(39)14-8-22-6-11-29(38)12-7-22)10-13-30(26)37(28)18-16-23-5-9-24-3-1-2-4-25(24)19-23/h1-7,9-13,19-21,38H,8,14-18H2,(H,36,39)(H4,33,34,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244243
(5-[(1-Carbamimidoyl-piperidine-4-carbonyl)-amino]-...)Show SMILES NC(N)=NCCCn1c(cc2cc(NC(=O)C3CCN(CC3)C(N)=N)ccc12)C(=O)NCCc1c[nH]c2ccccc12 |(5.36,-49.95,;6.39,-48.8,;7.9,-49.12,;5.92,-47.34,;6.95,-46.19,;6.47,-44.73,;7.5,-43.58,;7.02,-42.12,;7.93,-40.86,;7.02,-39.61,;5.55,-40.09,;4.21,-39.32,;2.88,-40.09,;1.55,-39.32,;.22,-40.1,;.22,-41.64,;-1.12,-39.33,;-1.11,-37.78,;-2.44,-37.02,;-3.78,-37.78,;-3.78,-39.32,;-2.45,-40.1,;-5.11,-37,;-5.1,-35.46,;-6.44,-37.77,;2.88,-41.64,;4.22,-42.41,;5.55,-41.64,;9.47,-40.86,;10.25,-42.2,;10.24,-39.53,;11.78,-39.53,;12.55,-38.19,;14.09,-38.19,;15,-36.94,;16.47,-37.42,;16.47,-38.96,;17.6,-39.98,;17.29,-41.48,;15.83,-41.95,;14.69,-40.93,;15.01,-39.43,)| Show InChI InChI=1S/C30H38N10O2/c31-29(32)36-11-3-13-40-25-7-6-22(38-27(41)19-9-14-39(15-10-19)30(33)34)16-21(25)17-26(40)28(42)35-12-8-20-18-37-24-5-2-1-4-23(20)24/h1-2,4-7,16-19,37H,3,8-15H2,(H3,33,34)(H,35,42)(H,38,41)(H4,31,32,36) | PDB
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PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244271
(5-(2-Guanidino-acetylamino)-1-(3-guanidino-propyl)...)Show SMILES NC(N)=NCCCn1c(cc2cc(NC(=O)CN=C(N)N)ccc12)C(=O)NCCc1c[nH]c2ccccc12 |(26.4,-21.74,;27.43,-20.6,;28.94,-20.92,;26.95,-19.13,;27.98,-17.99,;27.51,-16.52,;28.54,-15.38,;28.06,-13.92,;28.97,-12.66,;28.06,-11.41,;26.59,-11.89,;25.25,-11.12,;23.92,-11.89,;22.59,-11.12,;21.25,-11.89,;21.25,-13.43,;19.92,-11.12,;18.59,-11.89,;17.25,-11.12,;15.92,-11.89,;17.25,-9.58,;23.92,-13.44,;25.25,-14.21,;26.59,-13.44,;30.51,-12.66,;31.28,-13.99,;31.28,-11.33,;32.82,-11.33,;33.59,-9.99,;35.13,-9.99,;36.04,-8.74,;37.51,-9.22,;37.51,-10.76,;38.64,-11.78,;38.33,-13.27,;36.86,-13.75,;35.73,-12.72,;36.05,-11.23,)| Show InChI InChI=1S/C26H32N10O2/c27-25(28)32-9-3-11-36-21-7-6-18(35-23(37)15-34-26(29)30)12-17(21)13-22(36)24(38)31-10-8-16-14-33-20-5-2-1-4-19(16)20/h1-2,4-7,12-14,33H,3,8-11,15H2,(H,31,38)(H,35,37)(H4,27,28,32)(H4,29,30,34) | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244307
(5-((R)-2-Guanidino-3-phenyl-propionylamino)-1-(3-g...)Show SMILES NC(N)=NCCCn1c(cc2cc(NC(=O)[C@@H](Cc3ccccc3)N=C(N)N)ccc12)C(=O)NCCc1c[nH]c2ccccc12 |r,wD:16.24,(26.42,-30.49,;27.45,-29.35,;28.95,-29.67,;26.97,-27.88,;28,-26.74,;27.52,-25.27,;28.55,-24.13,;28.08,-22.67,;28.99,-21.41,;28.08,-20.16,;26.6,-20.64,;25.27,-19.87,;23.94,-20.64,;22.6,-19.87,;21.27,-20.64,;21.27,-22.18,;19.94,-19.87,;19.94,-18.33,;21.27,-17.56,;22.61,-18.35,;23.94,-17.58,;23.94,-16.04,;22.6,-15.27,;21.27,-16.04,;18.6,-20.64,;17.27,-19.87,;15.94,-20.64,;17.27,-18.33,;23.94,-22.19,;25.27,-22.96,;26.6,-22.19,;30.53,-21.41,;31.3,-22.74,;31.3,-20.08,;32.84,-20.08,;33.61,-18.74,;35.15,-18.74,;36.06,-17.49,;37.52,-17.97,;37.52,-19.51,;38.66,-20.53,;38.34,-22.02,;36.88,-22.5,;35.74,-21.47,;36.06,-19.98,)| Show InChI InChI=1S/C33H38N10O2/c34-32(35)39-14-6-16-43-28-12-11-24(41-30(44)27(42-33(36)37)17-21-7-2-1-3-8-21)18-23(28)19-29(43)31(45)38-15-13-22-20-40-26-10-5-4-9-25(22)26/h1-5,7-12,18-20,27,40H,6,13-17H2,(H,38,45)(H,41,44)(H4,34,35,39)(H4,36,37,42)/t27-/m1/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50244272
(1-(3-Guanidino-propyl)-5-[2-(4-hydroxy-phenyl)-ace...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-n1c(cc2cc(-[#7]-[#6](=O)-[#6]-c3ccc(-[#8])cc3)ccc12)-[#6](=O)-[#7]-c1cccc2ccccc12 Show InChI InChI=1S/C31H30N6O3/c32-31(33)34-15-4-16-37-27-14-11-23(35-29(39)17-20-9-12-24(38)13-10-20)18-22(27)19-28(37)30(40)36-26-8-3-6-21-5-1-2-7-25(21)26/h1-3,5-14,18-19,38H,4,15-17H2,(H,35,39)(H,36,40)(H4,32,33,34) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto University
Curated by ChEMBL
| Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells |
Bioorg Med Chem Lett 18: 4124-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP |
More data for this
Ligand-Target Pair | |
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