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9 similar compounds to monomer 50035684

Compile data set for download or QSAR
Wt: 502.7
BDBM50035696
Purchase
Wt: 304.4
BDBM50035719
Wt: 409.6
BDBM50270277
Wt: 219.1
BDBM50035686
Purchase
Wt: 386.4
BDBM50035712
Wt: 330.3
BDBM50035681
Wt: 475.5
BDBM50081394
Wt: 387.4
BDBM50035710
Wt: 1615.9
BDBM50196038

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 50035696,50035719,50270277,50035686,50035712,50035681,50081394,50035710,50196038   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50035686
PNG
(CHEMBL2377782)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)CCC1=O
Show InChI InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)
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0.660n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50035681
PNG
(CHEMBL2377787)
Show SMILES Cc1ccc2C(=O)N(Cc3ccc(cc3)S(N)(=O)=O)C(=O)c2c1
Show InChI InChI=1S/C16H14N2O4S/c1-10-2-7-13-14(8-10)16(20)18(15(13)19)9-11-3-5-12(6-4-11)23(17,21)22/h2-8H,9H2,1H3,(H2,17,21,22)
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0.850n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50035681
PNG
(CHEMBL2377787)
Show SMILES Cc1ccc2C(=O)N(Cc3ccc(cc3)S(N)(=O)=O)C(=O)c2c1
Show InChI InChI=1S/C16H14N2O4S/c1-10-2-7-13-14(8-10)16(20)18(15(13)19)9-11-3-5-12(6-4-11)23(17,21)22/h2-8H,9H2,1H3,(H2,17,21,22)
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5.90n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50035681
PNG
(CHEMBL2377787)
Show SMILES Cc1ccc2C(=O)N(Cc3ccc(cc3)S(N)(=O)=O)C(=O)c2c1
Show InChI InChI=1S/C16H14N2O4S/c1-10-2-7-13-14(8-10)16(20)18(15(13)19)9-11-3-5-12(6-4-11)23(17,21)22/h2-8H,9H2,1H3,(H2,17,21,22)
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22n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50035681
PNG
(CHEMBL2377787)
Show SMILES Cc1ccc2C(=O)N(Cc3ccc(cc3)S(N)(=O)=O)C(=O)c2c1
Show InChI InChI=1S/C16H14N2O4S/c1-10-2-7-13-14(8-10)16(20)18(15(13)19)9-11-3-5-12(6-4-11)23(17,21)22/h2-8H,9H2,1H3,(H2,17,21,22)
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26n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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79n/an/an/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50035686
PNG
(CHEMBL2377782)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)CCC1=O
Show InChI InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)
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147n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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220n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50035686
PNG
(CHEMBL2377782)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)CCC1=O
Show InChI InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)
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506n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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890n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [125I]12G5 antibody from human wild type CXCR4 expressed in COS7 cells


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50035686
PNG
(CHEMBL2377782)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)CCC1=O
Show InChI InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)
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>1.00E+3n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 5185-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.076
BindingDB Entry DOI: 10.7270/Q25Q4XP2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50270277
PNG
(Benzyl-[4-(1,4,8,11tetraaza-cyclotetradec-1-ylmeth...)
Show SMILES C(NCc1ccc(CN2CCCNCCNCCCNCC2)cc1)c1ccccc1
Show InChI InChI=1S/C25H39N5/c1-2-6-23(7-3-1)20-29-21-24-8-10-25(11-9-24)22-30-18-5-14-27-16-15-26-12-4-13-28-17-19-30/h1-3,6-11,26-29H,4-5,12-22H2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035719
PNG
(1-(4-Methyl-benzyl)-1,4,8,11tetraaza-cyclotetradec...)
Show SMILES Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C18H32N4/c1-17-4-6-18(7-5-17)16-22-14-3-10-20-12-11-19-8-2-9-21-13-15-22/h4-7,19-21H,2-3,8-16H2,1H3
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2.00E+4n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196038
PNG
(CHEMBL3940372)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C68H106N22O18S3/c1-6-36(4)57-65(106)85-43(18-35(2)3)66(107)90-17-9-12-48(90)67(108)89-16-8-11-47(89)64(105)87-45-33-110-30-39-19-38(20-40(21-39)31-111-34-46(86-58(99)37(5)69)63(104)84-42(13-14-49(70)91)60(101)80-28-56(98)88-57)29-109-32-44(61(102)78-22-50(71)92)83-54(96)26-77-52(94)24-75-51(93)23-76-53(95)25-79-59(100)41(10-7-15-74-68(72)73)82-55(97)27-81-62(45)103/h19-21,35-37,41-48,57H,6-18,22-34,69H2,1-5H3,(H2,70,91)(H2,71,92)(H,75,93)(H,76,95)(H,77,94)(H,78,102)(H,79,100)(H,80,101)(H,81,103)(H,82,97)(H,83,96)(H,84,104)(H,85,106)(H,86,99)(H,87,105)(H,88,98)(H4,72,73,74)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,57-/m0/s1
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4.20E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 108n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells


J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 27.4n/an/an/an/an/an/a



National Institute of Biomedical Imaging and Bioengineering

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Jurkat cells assessed as inhibition of SDF1-induced cell migration


Bioorg Med Chem 17: 1486-93 (2009)


Article DOI: 10.1016/j.bmc.2009.01.014
BindingDB Entry DOI: 10.7270/Q2930T1T
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 1.52E+4n/an/an/an/an/an/a



National Institute of Biomedical Imaging and Bioengineering

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF1alpha from CXCR4 in human HL60 cells


Bioorg Med Chem 17: 1486-93 (2009)


Article DOI: 10.1016/j.bmc.2009.01.014
BindingDB Entry DOI: 10.7270/Q2930T1T
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 289n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells


Antimicrob Agents Chemother 53: 2940-8 (2009)


Article DOI: 10.1128/AAC.01727-08
BindingDB Entry DOI: 10.7270/Q2GF0TR7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 6n/an/an/an/an/an/a



Second University of Naples

Curated by ChEMBL


Assay Description
Inhibition of PE-conjugated-12G5 anti-CXCR4 antibody binding to CXCR4 in human CEM-CCRF cells preincubated for 30 mins followed by antibody addition ...


J Med Chem 59: 8369-80 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00695
BindingDB Entry DOI: 10.7270/Q2NZ89KJ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 695n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 260n/an/an/an/an/an/a



Universitat Ramon Llull

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spec...


J Med Chem 55: 7560-70 (2012)


Article DOI: 10.1021/jm300862u
BindingDB Entry DOI: 10.7270/Q2KW5H56
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 12n/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 7n/an/an/an/an/an/a



AnorMED Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymp...


J Med Chem 42: 3971-81 (1999)


Article DOI: 10.1021/jm990211i
BindingDB Entry DOI: 10.7270/Q2K0750M
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 245n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells


J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 0.0400n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF1alpha from CCR2/CXCR4 (unknown origin) expressed in CHOK1 cells


J Biol Chem 282: 30062-9 (2007)


Article DOI: 10.1074/jbc.M705302200
BindingDB Entry DOI: 10.7270/Q27M07Q9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 0.0900n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2/CXCR4 (unknown origin) expressed in CHOK1 cells


J Biol Chem 282: 30062-9 (2007)


Article DOI: 10.1074/jbc.M705302200
BindingDB Entry DOI: 10.7270/Q27M07Q9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 0.810n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF1alpha from CXCR4 (unknown origin) expressed in CHOK1 cells


J Biol Chem 282: 30062-9 (2007)


Article DOI: 10.1074/jbc.M705302200
BindingDB Entry DOI: 10.7270/Q27M07Q9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50081394
PNG
(CHEMBL3422013)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1csc(n1)C(F)(F)F)C(=O)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H16F3N5OS2/c1-12-17-26-27-18(15-11-32-20(25-15)21(22,23)24)29(17)9-8-28(12)19(30)14-6-4-13(5-7-14)16-3-2-10-31-16/h2-7,10-12H,8-9H2,1H3/t12-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ biolumines...


J Med Chem 58: 3060-82 (2015)


Article DOI: 10.1021/jm5017413
BindingDB Entry DOI: 10.7270/Q2ZP47TC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50035710
PNG
(CHEMBL3359893)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C(O)=O
Show InChI InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
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n/an/a 4.10n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay


Bioorg Med Chem Lett 24: 5704-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.063
BindingDB Entry DOI: 10.7270/Q2NS0WJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50035712
PNG
(CHEMBL3359894)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C(N)=O
Show InChI InChI=1S/C22H22N6O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)15-10-18-17-11-19(21(23)29)24-13-20(17)26-22(18)25-12-15/h2-5,10-13H,6-9H2,1H3,(H2,23,29)(H,25,26)
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n/an/a 2.30n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay


Bioorg Med Chem Lett 24: 5704-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.063
BindingDB Entry DOI: 10.7270/Q2NS0WJC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50035710
PNG
(CHEMBL3359893)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C(O)=O
Show InChI InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ChK1 in human HT-29 cells assessed as phospho-histone H3 by Isobologram assay


Bioorg Med Chem Lett 24: 5704-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.063
BindingDB Entry DOI: 10.7270/Q2NS0WJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 74n/an/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to CXCR4


J Med Chem 55: 9363-92 (2012)


Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4/SDF-1)


(Rattus norvegicus (Rat))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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Patents


Similars

US Patent
n/an/a 100n/an/an/an/an/an/a



Emory University

US Patent


Assay Description
A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...


US Patent US9205085 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3R5M
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Ligand-Target Pair