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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'rasmussen' and Initial = 'p'   
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
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166106
PNG
(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
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n/an/a 4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
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-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001013
PNG
(CHEMBL93959 | Phosphoric acid 4-(4,5-dihydroxy-3-m...)
Show SMILES CCOP(=O)(OCC)O[C@@]1(C)[C@@H](OC)[C@H](OC2OC(C)C(O)C(O)C2OC)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C1=O
Show InChI InChI=1S/C31H37O15P/c1-7-42-47(39,43-8-2)46-31(4)28(38)16-12-15-19(23(35)18-14(22(15)34)10-9-11-17(18)32)24(36)20(16)26(29(31)41-6)45-30-27(40-5)25(37)21(33)13(3)44-30/h9-13,21,25-27,29-30,32-33,36-37H,7-8H2,1-6H3/t13?,21?,25?,26-,27?,29+,30?,31-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001007
PNG
((Aranciamycin) 4-(4,5-Dihydroxy-3-methoxy-6-methyl...)
Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@](C)(O)C(=O)c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12
Show InChI InChI=1S/C27H28O12/c1-9-17(29)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)19(31)14-10(18(11)30)6-5-7-13(14)28/h5-9,17,21-23,25-26,28-29,32-33,35H,1-4H3/t9?,17?,21?,22-,23?,25+,26?,27-/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001006
PNG
((10-(p-tolylsulfonyl)hydrazone)-Aranciamycin | CHE...)
Show SMILES COC1C(O[C@H]2[C@H](OC)[C@](C)(O)C(=NNS(=O)(=O)c3ccc(C)cc3)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)OC(C)C(O)C1O |w:13.13|
Show InChI InChI=1S/C34H36N2O13S/c1-14-9-11-16(12-10-14)50(44,45)36-35-31-19-13-18-22(26(40)21-17(25(18)39)7-6-8-20(21)37)27(41)23(19)29(32(47-5)34(31,3)43)49-33-30(46-4)28(42)24(38)15(2)48-33/h6-13,15,24,28-30,32-33,36-38,41-43H,1-5H3/t15?,24?,28?,29-,30?,32+,33?,34-/m1/s1
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n/an/a 420n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001017
PNG
(2,5,7-Trihydroxy-3-methoxy-2-methyl-4-(3,4,5-trime...)
Show SMILES COC1C(C)OC(O[C@H]2[C@H](OC)[C@](C)(O)C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(OC)C1OC
Show InChI InChI=1S/C29H32O12/c1-11-22(36-3)24(37-4)25(38-5)28(40-11)41-23-18-14(26(34)29(2,35)27(23)39-6)10-13-17(21(18)33)20(32)16-12(19(13)31)8-7-9-15(16)30/h7-11,22-25,27-28,30,33,35H,1-6H3/t11?,22?,23-,24?,25?,27+,28?,29-/m1/s1
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n/an/a 670n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100598
PNG
(CHEMBL2031844)
Show SMILES C[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(CNC(=O)c2ccc(cc2)C(F)(F)F)cc1)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H35F3N6O3/c1-21(27-9-4-7-23-6-2-3-8-28(23)27)42-32(46)29(10-5-19-40-33(38)39)43-31(45)25-13-11-22(12-14-25)20-41-30(44)24-15-17-26(18-16-24)34(35,36)37/h2-4,6-9,11-18,21,29H,5,10,19-20H2,1H3,(H,41,44)(H,42,46)(H,43,45)(H4,38,39,40)/t21-,29+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50368352
PNG
(Cerubidine | DAUNORUBICIN)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001011
PNG
(4-(4,5-Dihydroxy-3-methoxy-6-methyl-tetrahydro-pyr...)
Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@](C)(O)C(=O)c2cc3C(=O)c4ccc(N(C)C)c(O)c4C(=O)c3c(O)c12
Show InChI InChI=1S/C29H33NO12/c1-10-18(31)23(36)25(39-5)28(41-10)42-24-17-13(26(37)29(2,38)27(24)40-6)9-12-16(22(17)35)21(34)15-11(19(12)32)7-8-14(20(15)33)30(3)4/h7-10,18,23-25,27-28,31,33,35-36,38H,1-6H3/t10?,18?,23?,24-,25?,27+,28?,29-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001009
PNG
(4-(4,5-Dihydroxy-3-methoxy-6-methyl-tetrahydro-pyr...)
Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@@](C)(O)C(=O)c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12
Show InChI InChI=1S/C27H28O12/c1-9-17(29)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)19(31)14-10(18(11)30)6-5-7-13(14)28/h5-9,17,21-23,25-26,28-29,32-33,35H,1-4H3/t9?,17?,21?,22-,23?,25+,26?,27+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50368351
PNG
(ACLACINOMYCIN A | ACLARUBICIN)
Show SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC |r|
Show InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
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n/an/a 9.90E+3n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Concentration inhibiting Clostridium histolyticum collagenase.

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100611
PNG
(CHEMBL3357471)
Show SMILES NC(=N)NCCCC[C@H]1C=C[C@H](CCc2ccc3ccccc3c2)N(CCCCNC(N)=N)C1=O |r,c:9|
Show InChI InChI=1S/C27H39N7O/c28-26(29)32-16-4-3-8-22-13-15-24(34(25(22)35)18-6-5-17-33-27(30)31)14-11-20-10-12-21-7-1-2-9-23(21)19-20/h1-2,7,9-10,12-13,15,19,22,24H,3-6,8,11,14,16-18H2,(H4,28,29,32)(H4,30,31,33)/t22-,24-/m0/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001010
PNG
(4-[4-(tert-Butyl-dimethyl-silanyloxy)-5-hydroxy-3-...)
Show SMILES COC1C(O[C@H]2[C@H](OC)[C@](C)(O)C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C33H42O12Si/c1-14-22(35)27(45-46(8,9)32(2,3)4)28(41-6)31(43-14)44-26-21-17(29(39)33(5,40)30(26)42-7)13-16-20(25(21)38)24(37)19-15(23(16)36)11-10-12-18(19)34/h10-14,22,26-28,30-31,34-35,38,40H,1-9H3/t14?,22?,26-,27?,28?,30+,31?,33-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001012
PNG
(2,4,5,7-Tetrahydroxy-3-methoxy-2-methyl-3,4-dihydr...)
Show SMILES CO[C@H]1[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C(=O)[C@@]1(C)O
Show InChI InChI=1S/C20H16O8/c1-20(27)18(26)9-6-8-12(16(24)13(9)17(25)19(20)28-2)15(23)11-7(14(8)22)4-3-5-10(11)21/h3-6,17,19,21,24-25,27H,1-2H3/t17-,19+,20-/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001016
PNG
(Acetic acid 3-acetoxy-5-methoxy-2-methyl-6-(3,10,1...)
Show SMILES COC1C(O[C@H]2[C@H](OC)[C@](C)(O)C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)OC(C)C(OC(C)=O)C1OC(C)=O
Show InChI InChI=1S/C31H32O14/c1-11-24(43-12(2)32)26(44-13(3)33)27(40-5)30(42-11)45-25-20-16(28(38)31(4,39)29(25)41-6)10-15-19(23(20)37)22(36)18-14(21(15)35)8-7-9-17(18)34/h7-11,24-27,29-30,34,37,39H,1-6H3/t11?,24?,25-,26?,27?,29+,30?,31-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50001008
PNG
(4-(4,5-Dihydroxy-3-methoxy-6-methyl-tetrahydro-pyr...)
Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@](C)(O)C(=O)c2cc3C(=O)c4c(cc(N(C)C)c(O)c4C(=O)c3c(O)c12)N(C)C
Show InChI InChI=1S/C31H38N2O12/c1-11-20(34)25(39)27(42-7)30(44-11)45-26-17-13(28(40)31(2,41)29(26)43-8)9-12-16(23(17)37)24(38)19-18(21(12)35)14(32(3)4)10-15(22(19)36)33(5)6/h9-11,20,25-27,29-30,34,36-37,39,41H,1-8H3/t11?,20?,25?,26-,27?,29+,30?,31-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibitory concentration against Clostridium histolyticum Collagenase

J Med Chem 35: 2768-71 (1992)


BindingDB Entry DOI: 10.7270/Q2FN16SC
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100599
PNG
(CHEMBL3327366)
Show SMILES NC(=N)NCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H36N8O2/c25-23(26)30-13-4-3-9-21(33)32-20(8-5-14-31-24(27)28)22(34)29-15-12-17-10-11-18-6-1-2-7-19(18)16-17/h1-2,6-7,10-11,16,20H,3-5,8-9,12-15H2,(H,29,34)(H,32,33)(H4,25,26,30)(H4,27,28,31)/t20-/m0/s1
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n/an/an/an/a 5.75E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100600
PNG
(CHEMBL3327367)
Show SMILES CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O |r|
Show InChI InChI=1S/C27H40N10O4/c1-16(38)35-20(8-4-12-33-26(29)30)24(40)36-21(9-5-13-34-27(31)32)25(41)37-22(23(28)39)15-17-10-11-18-6-2-3-7-19(18)14-17/h2-3,6-7,10-11,14,20-22H,4-5,8-9,12-13,15H2,1H3,(H2,28,39)(H,35,38)(H,36,40)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21+,22+/m1/s1
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n/an/an/an/a 8.51E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100601
PNG
(CHEMBL3327368)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H41N11O5/c30-28(31)34-11-3-7-20-26(44)39-21(8-4-12-35-29(32)33)27(45)40-22(25(43)37-15-23(41)36-16-24(42)38-20)14-17-9-10-18-5-1-2-6-19(18)13-17/h1-2,5-6,9-10,13,20-22H,3-4,7-8,11-12,14-16H2,(H,36,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,30,31,34)(H4,32,33,35)/t20-,21+,22+/m1/s1
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n/an/an/an/a 4.37E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100602
PNG
(CHEMBL3327369)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C30H44N10O4/c31-29(32)36-15-5-9-22-27(43)39-23(10-6-16-37-30(33)34)28(44)40-24(26(42)35-14-4-3-11-25(41)38-22)18-19-12-13-20-7-1-2-8-21(20)17-19/h1-2,7-8,12-13,17,22-24H,3-6,9-11,14-16,18H2,(H,35,42)(H,38,41)(H,39,43)(H,40,44)(H4,31,32,36)(H4,33,34,37)/t22-,23+,24+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100603
PNG
(CHEMBL3327370)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C31H46N10O4/c32-30(33)37-16-6-10-23-28(44)40-24(11-7-17-38-31(34)35)29(45)41-25(27(43)36-15-5-1-2-12-26(42)39-23)19-20-13-14-21-8-3-4-9-22(21)18-20/h3-4,8-9,13-14,18,23-25H,1-2,5-7,10-12,15-17,19H2,(H,36,43)(H,39,42)(H,40,44)(H,41,45)(H4,32,33,37)(H4,34,35,38)/t23-,24+,25+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100604
PNG
(CHEMBL3327371)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H42N10O4/c30-28(31)35-14-3-8-21-26(42)38-22(9-4-15-36-29(32)33)27(43)39-23(25(41)34-13-5-10-24(40)37-21)17-18-11-12-19-6-1-2-7-20(19)16-18/h1-2,6-7,11-12,16,21-23H,3-5,8-10,13-15,17H2,(H,34,41)(H,37,40)(H,38,42)(H,39,43)(H4,30,31,35)(H4,32,33,36)/t21-,22+,23+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100605
PNG
(CHEMBL3327372)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C28H40N10O4/c29-27(30)34-12-3-7-20-25(41)37-21(8-4-13-35-28(31)32)26(42)38-22(24(40)33-14-11-23(39)36-20)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-2,5-6,9-10,15,20-22H,3-4,7-8,11-14,16H2,(H,33,40)(H,36,39)(H,37,41)(H,38,42)(H4,29,30,34)(H4,31,32,35)/t20-,21+,22+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100606
PNG
(CHEMBL3327373)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C27H38N10O4/c28-26(29)32-11-3-7-19-24(40)36-20(8-4-12-33-27(30)31)25(41)37-21(23(39)34-15-22(38)35-19)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,9-10,13,19-21H,3-4,7-8,11-12,14-15H2,(H,34,39)(H,35,38)(H,36,40)(H,37,41)(H4,28,29,32)(H4,30,31,33)/t19-,20+,21+/m1/s1
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n/an/an/an/a 6.03E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100607
PNG
(CHEMBL3325468)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20-,22-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100608
PNG
(CHEMBL3327374)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20+,22-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100609
PNG
(CHEMBL3327375)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22-,23-/m0/s1
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n/an/an/an/a 7.94E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100610
PNG
(CHEMBL3327376)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22+,23-/m1/s1
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n/an/an/an/a 6.31E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100601
PNG
(CHEMBL3327368)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H41N11O5/c30-28(31)34-11-3-7-20-26(44)39-21(8-4-12-35-29(32)33)27(45)40-22(25(43)37-15-23(41)36-16-24(42)38-20)14-17-9-10-18-5-1-2-6-19(18)13-17/h1-2,5-6,9-10,13,20-22H,3-4,7-8,11-12,14-16H2,(H,36,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,30,31,34)(H4,32,33,35)/t20-,21+,22+/m1/s1
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n/an/an/an/a 4.40E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100600
PNG
(CHEMBL3327367)
Show SMILES CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O |r|
Show InChI InChI=1S/C27H40N10O4/c1-16(38)35-20(8-4-12-33-26(29)30)24(40)36-21(9-5-13-34-27(31)32)25(41)37-22(23(28)39)15-17-10-11-18-6-2-3-7-19(18)14-17/h2-3,6-7,10-11,14,20-22H,4-5,8-9,12-13,15H2,1H3,(H2,28,39)(H,35,38)(H,36,40)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21+,22+/m1/s1
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n/an/an/an/a 8.60E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100599
PNG
(CHEMBL3327366)
Show SMILES NC(=N)NCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H36N8O2/c25-23(26)30-13-4-3-9-21(33)32-20(8-5-14-31-24(27)28)22(34)29-15-12-17-10-11-18-6-1-2-7-19(18)16-17/h1-2,6-7,10-11,16,20H,3-5,8-9,12-15H2,(H,29,34)(H,32,33)(H4,25,26,30)(H4,27,28,31)/t20-/m0/s1
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n/an/an/an/a 5.80E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
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-/m1/s1
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n/an/an/an/a 520n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
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-/m1/s1
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n/an/an/an/a 525n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100610
PNG
(CHEMBL3327376)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22+,23-/m1/s1
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n/an/an/an/a 6.40E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100609
PNG
(CHEMBL3327375)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22-,23-/m0/s1
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n/an/an/an/a 8.00E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100608
PNG
(CHEMBL3327374)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20+,22-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100607
PNG
(CHEMBL3325468)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20-,22-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100606
PNG
(CHEMBL3327373)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C27H38N10O4/c28-26(29)32-11-3-7-19-24(40)36-20(8-4-12-33-27(30)31)25(41)37-21(23(39)34-15-22(38)35-19)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,9-10,13,19-21H,3-4,7-8,11-12,14-15H2,(H,34,39)(H,35,38)(H,36,40)(H,37,41)(H4,28,29,32)(H4,30,31,33)/t19-,20+,21+/m1/s1
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n/an/an/an/a 6.00E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100605
PNG
(CHEMBL3327372)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C28H40N10O4/c29-27(30)34-12-3-7-20-25(41)37-21(8-4-13-35-28(31)32)26(42)38-22(24(40)33-14-11-23(39)36-20)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-2,5-6,9-10,15,20-22H,3-4,7-8,11-14,16H2,(H,33,40)(H,36,39)(H,37,41)(H,38,42)(H4,29,30,34)(H4,31,32,35)/t20-,21+,22+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100602
PNG
(CHEMBL3327369)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C30H44N10O4/c31-29(32)36-15-5-9-22-27(43)39-23(10-6-16-37-30(33)34)28(44)40-24(26(42)35-14-4-3-11-25(41)38-22)18-19-12-13-20-7-1-2-8-21(20)17-19/h1-2,7-8,12-13,17,22-24H,3-6,9-11,14-16,18H2,(H,35,42)(H,38,41)(H,39,43)(H,40,44)(H4,31,32,36)(H4,33,34,37)/t22-,23+,24+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100603
PNG
(CHEMBL3327370)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C31H46N10O4/c32-30(33)37-16-6-10-23-28(44)40-24(11-7-17-38-31(34)35)29(45)41-25(27(43)36-15-5-1-2-12-26(42)39-23)19-20-13-14-21-8-3-4-9-22(21)18-20/h3-4,8-9,13-14,18,23-25H,1-2,5-7,10-12,15-17,19H2,(H,36,43)(H,39,42)(H,40,44)(H,41,45)(H4,32,33,37)(H4,34,35,38)/t23-,24+,25+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50100604
PNG
(CHEMBL3327371)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H42N10O4/c30-28(31)35-14-3-8-21-26(42)38-22(9-4-15-36-29(32)33)27(43)39-23(25(41)34-13-5-10-24(40)37-21)17-18-11-12-19-6-1-2-7-20(19)16-18/h1-2,6-7,11-12,16,21-23H,3-5,8-10,13-15,17H2,(H,34,41)(H,37,40)(H,38,42)(H,39,43)(H4,30,31,35)(H4,32,33,36)/t21-,22+,23+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...

Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair