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PubMed code 10853676

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50089000
PNG
((6S,9R,14R,16aS)-9-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES OC(=O)C[C@H]1CN2CCCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O |TLB:31:26:33:32.30.29,31:30:33:25.26.27,THB:29:28:25:32.30.31,29:30:25:33.28.27|
Show InChI InChI=1S/C27H40N4O7S2/c32-22(33)8-18-12-31-4-2-1-3-21(31)24(35)29-20(25(36)37)14-40-39-13-19(23(34)28-18)30-26(38)27-9-15-5-16(10-27)7-17(6-15)11-27/h15-21H,1-14H2,(H,28,34)(H,29,35)(H,30,38)(H,32,33)(H,36,37)/t15?,16?,17?,18-,19-,20-,21-,27?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088995
PNG
((5S,8R,13R,15aR)-8-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES OC(=O)C[C@H]1CN2CSC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O |TLB:30:25:32:31.29.28,30:29:32:24.25.26,THB:28:27:24:31.29.30,28:29:24:32.27.26|
Show InChI InChI=1S/C25H36N4O7S3/c30-20(31)4-16-8-29-12-37-11-19(29)22(33)27-18(23(34)35)10-39-38-9-17(21(32)26-16)28-24(36)25-5-13-1-14(6-25)3-15(2-13)7-25/h13-19H,1-12H2,(H,26,32)(H,27,33)(H,28,36)(H,30,31)(H,34,35)/t13?,14?,15?,16-,17-,18-,19-,25?/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088989
PNG
((5S,8R,13R,15aS)-8-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES OC(=O)C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O |TLB:30:25:32:31.29.28,30:29:32:24.25.26,THB:28:27:24:31.29.30,28:29:24:32.27.26|
Show InChI InChI=1S/C26H38N4O7S2/c31-21(32)7-17-11-30-3-1-2-20(30)23(34)28-19(24(35)36)13-39-38-12-18(22(33)27-17)29-25(37)26-8-14-4-15(9-26)6-16(5-14)10-26/h14-20H,1-13H2,(H,27,33)(H,28,34)(H,29,37)(H,31,32)(H,35,36)/t14?,15?,16?,17-,18-,19-,20-,26?/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088998
PNG
((R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O |TLB:27:26:29:21.22.23,27:22:29:28.26.25,THB:25:26:21:29.24.23,25:24:21:28.26.27|
Show InChI InChI=1S/C22H33N3O5S3/c1-13(26)25-12-31-11-18(25)19(27)24-17(20(28)29)10-33-32-3-2-23-21(30)22-7-14-4-15(8-22)6-16(5-14)9-22/h14-18H,2-12H2,1H3,(H,23,30)(H,24,27)(H,28,29)/t14?,15?,16?,17-,18-,22?/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088996
PNG
((5S,8R,13R,15aS)-8-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O |TLB:27:26:29:21.22.23,27:22:29:28.26.25,THB:25:24:21:28.26.27,25:26:21:29.24.23|
Show InChI InChI=1S/C25H38N4O5S2/c1-14-11-29-4-2-3-20(29)22(31)27-19(23(32)33)13-36-35-12-18(21(30)26-14)28-24(34)25-8-15-5-16(9-25)7-17(6-15)10-25/h14-20H,2-13H2,1H3,(H,26,30)(H,27,31)(H,28,34)(H,32,33)/t14-,15?,16?,17?,18-,19-,20-,25?/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088991
PNG
((R)-2-[((S)-1-Acetyl-piperidine-2-carbonyl)-amino]...)
Show SMILES CC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O |TLB:24:25:29:22.23.28,28:23:30:29.27.26,28:27:30:22.23.24,THB:24:23:29:30.25.26|
Show InChI InChI=1S/C24H37N3O5S2/c1-15(28)27-6-3-2-4-20(27)21(29)26-19(22(30)31)14-34-33-7-5-25-23(32)24-11-16-8-17(12-24)10-18(9-16)13-24/h16-20H,2-14H2,1H3,(H,25,32)(H,26,29)(H,30,31)/t16?,17?,18?,19-,20-,24?/m0/s1
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n/an/a 425n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088988
PNG
((R)-2-[((S)-1-Acetyl-pyrrolidine-2-carbonyl)-amino...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O |TLB:27:22:29:28.26.25,27:26:29:21.22.23,THB:25:24:21:28.26.27,25:26:21:29.24.23|
Show InChI InChI=1S/C23H35N3O5S2/c1-14(27)26-5-2-3-19(26)20(28)25-18(21(29)30)13-33-32-6-4-24-22(31)23-10-15-7-16(11-23)9-17(8-15)12-23/h15-19H,2-13H2,1H3,(H,24,31)(H,25,28)(H,29,30)/t15?,16?,17?,18-,19-,23?/m0/s1
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n/an/a 2.34E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088997
PNG
((R)-2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adama...)
Show SMILES OC(=O)[C@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:28:29:33:26.27.32,15:16:20:13.14.19,32:31:34:26.27.28,32:27:34:33.31.30,THB:28:27:33:34.29.30,15:14:20:21.16.17,17:18:13:21.16.15,17:16:13:20.18.19|
Show InChI InChI=1S/C27H40N2O4S2/c30-23(31)22(29-25(33)27-12-19-6-20(13-27)8-21(7-19)14-27)15-35-34-2-1-28-24(32)26-9-16-3-17(10-26)5-18(4-16)11-26/h16-22H,1-15H2,(H,28,32)(H,29,33)(H,30,31)/t16?,17?,18?,19?,20?,21?,22-,26?,27?/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088993
PNG
(2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...)
Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:16:17:21:14.15.20,32:33:37:30.31.36,20:19:22:14.15.16,20:15:22:21.19.18,THB:16:15:21:22.17.18,32:31:37:38.33.34,34:35:30:38.33.32,34:33:30:37.35.36|
Show InChI InChI=1S/C29H42N2O6S2/c1-37-25(34)23(31-27(36)29-11-19-5-20(12-29)7-21(6-19)13-29)15-39-38-14-22(24(32)33)30-26(35)28-8-16-2-17(9-28)4-18(3-16)10-28/h16-23H,2-15H2,1H3,(H,30,35)(H,31,36)(H,32,33)/t16?,17?,18?,19?,20?,21?,22-,23-,28?,29?/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088992
PNG
(2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...)
Show SMILES OC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:31:32:36:29.30.35,15:16:20:13.14.19,35:34:37:29.30.31,35:30:37:36.34.33,THB:31:30:36:37.32.33,15:14:20:21.16.17,17:18:13:21.16.15,17:16:13:20.18.19|
Show InChI InChI=1S/C28H40N2O6S2/c31-23(32)21(29-25(35)27-7-15-1-16(8-27)3-17(2-15)9-27)13-37-38-14-22(24(33)34)30-26(36)28-10-18-4-19(11-28)6-20(5-18)12-28/h15-22H,1-14H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34)/t15?,16?,17?,18?,19?,20?,21-,22-,27?,28?/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088999
PNG
(2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-3-{2-[...)
Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:30:31:35:28.29.34,34:33:36:28.29.30,34:29:36:35.33.32,THB:30:29:35:36.31.32|
Show InChI InChI=1S/C25H37N3O7S2/c1-14(29)28-5-3-4-20(28)21(30)26-18(22(31)32)12-36-37-13-19(23(33)35-2)27-24(34)25-9-15-6-16(10-25)8-17(7-15)11-25/h15-20H,3-13H2,1-2H3,(H,26,30)(H,27,34)(H,31,32)/t15?,16?,17?,18-,19-,20-,25?/m0/s1
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n/an/a 2.52E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088990
PNG
(8-(1-adamantylcarboxamido)-11-methyl-1,9-dioxoperh...)
Show SMILES C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(=O)ON |TLB:27:26:29:21.22.23,27:22:29:28.26.25,THB:25:24:21:28.26.27,25:26:21:29.24.23|
Show InChI InChI=1S/C25H39N5O5S2/c1-14-11-30-4-2-3-20(30)22(32)28-19(23(33)35-26)13-37-36-12-18(21(31)27-14)29-24(34)25-8-15-5-16(9-25)7-17(6-15)10-25/h14-20H,2-13,26H2,1H3,(H,27,31)(H,28,32)(H,29,34)/t14-,15?,16?,17?,18-,19-,20-,25?/m0/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50088994
PNG
(2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...)
Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:33:34:38:31.32.37,16:17:21:14.15.20,37:36:39:31.32.33,37:32:39:38.36.35,THB:33:32:38:39.34.35,16:15:21:22.17.18,18:19:14:22.17.16,18:17:14:21.19.20|
Show InChI InChI=1S/C30H44N2O6S2/c1-37-25(33)23(31-27(35)29-9-17-3-18(10-29)5-19(4-17)11-29)15-39-40-16-24(26(34)38-2)32-28(36)30-12-20-6-21(13-30)8-22(7-20)14-30/h17-24H,3-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,18?,19?,20?,21?,22?,23-,24-,29?,30?/m0/s1
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n/an/a>8.00E+5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells

Bioorg Med Chem Lett 10: 993-5 (2000)


BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%