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Compile Data Set for Download or QSAR

Found 389 hits with Last Name = 'fong' and Initial = 's'   
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))		BDBM50060228
PNG
((5S,8R,13R,15aS)-8-{[(2R,3S)-1-Acetyl-3-(4-hydroxy...)
Show SMILES CC(=O)N1CC[C@H]([C@@H]1C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O9S2/c1-14(34)31-10-8-17(15-4-6-16(35)7-5-15)22(31)25(38)29-19-12-42-43-13-20(27(40)41)30-24(37)21-3-2-9-32(21)26(39)18(11-33)28-23(19)36/h4-7,17-22,33,35H,2-3,8-13H2,1H3,(H,28,36)(H,29,38)(H,30,37)(H,40,41)/t17-,18-,19-,20-,21-,22+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26023
PNG
(4-({2-[(4-bromophenyl)(methyl)amino]-1H-1,3-benzod...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(9-10-24-18)29-15-7-8-19-17(11-15)26-21(27(19)2)25-14-5-3-13(22)4-6-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
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n/an/a 1n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 1n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26034
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(c3)C(N)=O)ccc12
Show InChI InChI=1S/C20H16BrN5O2/c1-26-18-7-6-14(28-15-8-9-23-17(11-15)19(22)27)10-16(18)25-20(26)24-13-4-2-12(21)3-5-13/h2-11H,1H3,(H2,22,27)(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060185
PNG
((6S,9R,14R,16aS)-9-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H35N5O8S2/c1-14-25(37)31-10-4-3-5-21(31)24(36)30-20(26(38)39)13-41-40-12-19(23(35)27-14)29-22(34)18(28-15(2)32)11-16-6-8-17(33)9-7-16/h6-9,14,18-21,33H,3-5,10-13H2,1-2H3,(H,27,35)(H,28,32)(H,29,34)(H,30,36)(H,38,39)/t14-,18-,19-,20-,21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50119092
PNG
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)
Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060226
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C25H33N5O9S2/c1-13(32)26-16(9-14-4-6-15(33)7-5-14)21(34)28-18-11-40-41-12-19(25(38)39)29-23(36)20-3-2-8-30(20)24(37)17(10-31)27-22(18)35/h4-7,16-20,31,33H,2-3,8-12H2,1H3,(H,26,32)(H,27,35)(H,28,34)(H,29,36)(H,38,39)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26023
PNG
(4-({2-[(4-bromophenyl)(methyl)amino]-1H-1,3-benzod...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(9-10-24-18)29-15-7-8-19-17(11-15)26-21(27(19)2)25-14-5-3-13(22)4-6-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060183
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(O)=O
Show InChI InChI=1S/C31H37N5O9S2/c1-17(37)32-22(13-18-4-8-20(38)9-5-18)27(40)34-24-15-46-47-16-25(31(44)45)35-29(42)26-3-2-12-36(26)30(43)23(33-28(24)41)14-19-6-10-21(39)11-7-19/h4-11,22-26,38-39H,2-3,12-16H2,1H3,(H,32,37)(H,33,41)(H,34,40)(H,35,42)(H,44,45)/t22-,23-,24-,25-,26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26037
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(c3)C(=O)NCCO)ccc12
Show InChI InChI=1S/C22H20BrN5O3/c1-28-20-7-6-16(31-17-8-9-24-19(13-17)21(30)25-10-11-29)12-18(20)27-22(28)26-15-4-2-14(23)3-5-15/h2-9,12-13,29H,10-11H2,1H3,(H,25,30)(H,26,27)
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n/an/a 4n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060179
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-3-iod...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C23H30IN5O8S2/c24-12-6-11(3-4-18(12)31)7-13(25)19(32)27-15-9-38-39-10-16(23(36)37)28-21(34)17-2-1-5-29(17)22(35)14(8-30)26-20(15)33/h3-4,6,13-17,30-31H,1-2,5,7-10,25H2,(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26022
PNG
(4-({2-[(3-bromophenyl)(methyl)amino]-1H-1,3-benzod...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(Br)c4)nc3c2)ccn1
Show InChI InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(8-9-24-18)29-15-6-7-19-17(11-15)26-21(27(19)2)25-14-5-3-4-13(22)10-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
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n/an/a 4n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060233
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C25H33N5O8S2/c1-13-24(36)30-9-3-4-20(30)23(35)29-19(25(37)38)12-40-39-11-18(22(34)26-13)28-21(33)17(27-14(2)31)10-15-5-7-16(32)8-6-15/h5-8,13,17-20,32H,3-4,9-12H2,1-2H3,(H,26,34)(H,27,31)(H,28,33)(H,29,35)(H,37,38)/t13-,17-,18-,19-,20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060168
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C24H31N5O9S2/c25-14(8-12-3-5-13(30)6-4-12)20(33)27-16-10-39-40-11-17(24(37)38)28-22(35)18-2-1-7-29(18)23(36)15(9-19(31)32)26-21(16)34/h3-6,14-18,30H,1-2,7-11,25H2,(H,26,34)(H,27,33)(H,28,35)(H,31,32)(H,37,38)/t14-,15-,16-,17-,18-/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060230
PNG
((5S,8R,13R,15aS)-8-{[(2R,3R)-1-Acetyl-3-(4-hydroxy...)
Show SMILES CC(=O)N1CC[C@@H]([C@@H]1C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O9S2/c1-14(34)31-10-8-17(15-4-6-16(35)7-5-15)22(31)25(38)29-19-12-42-43-13-20(27(40)41)30-24(37)21-3-2-9-32(21)26(39)18(11-33)28-23(19)36/h4-7,17-22,33,35H,2-3,8-13H2,1H3,(H,28,36)(H,29,38)(H,30,37)(H,40,41)/t17-,18+,19+,20+,21+,22-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 4n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50422231
PNG
(CHEMBL1790844)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H35N5O9S2/c1-13(32)21-25(38)31-9-3-4-20(31)24(37)29-19(26(39)40)12-42-41-11-18(23(36)30-21)28-22(35)17(27-14(2)33)10-15-5-7-16(34)8-6-15/h5-8,13,17-21,32,34H,3-4,9-12H2,1-2H3,(H,27,33)(H,28,35)(H,29,37)(H,30,36)(H,39,40)/t13-,17+,18+,19+,20+,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060173
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H31N5O8S2/c1-11-22(34)28-8-14(30)7-18(28)21(33)27-17(23(35)36)10-38-37-9-16(20(32)25-11)26-19(31)15(24)6-12-2-4-13(29)5-3-12/h2-5,11,14-18,29-30H,6-10,24H2,1H3,(H,25,32)(H,26,31)(H,27,33)(H,35,36)/t11-,14+,15-,16-,17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060203
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H31N5O7S2/c1-12-22(33)28-8-2-3-18(28)21(32)27-17(23(34)35)11-37-36-10-16(20(31)25-12)26-19(30)15(24)9-13-4-6-14(29)7-5-13/h4-7,12,15-18,29H,2-3,8-11,24H2,1H3,(H,25,31)(H,26,30)(H,27,32)(H,34,35)/t12-,15-,16-,17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26025
PNG
(N-methyl-4-[(2-{methyl[3-(trifluoromethyl)phenyl]a...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O2/c1-26-20(31)18-12-16(8-9-27-18)32-15-6-7-19-17(11-15)29-21(30(19)2)28-14-5-3-4-13(10-14)22(23,24)25/h3-12H,1-2H3,(H,26,31)(H,28,29)
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n/an/a 6n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060196
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(3-chloro-4-hydr...)
Show SMILES N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C23H30ClN5O8S2/c24-12-6-11(3-4-18(12)31)7-13(25)19(32)27-15-9-38-39-10-16(23(36)37)28-21(34)17-2-1-5-29(17)22(35)14(8-30)26-20(15)33/h3-4,6,13-17,30-31H,1-2,5,7-10,25H2,(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26038
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES CCCC1CCCCN1NC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C28H31BrN6O2/c1-3-6-21-7-4-5-16-35(21)33-27(36)25-18-23(14-15-30-25)37-22-12-13-26-24(17-22)32-28(34(26)2)31-20-10-8-19(29)9-11-20/h8-15,17-18,21H,3-7,16H2,1-2H3,(H,31,32)(H,33,36)
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n/an/a 7n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26025
PNG
(N-methyl-4-[(2-{methyl[3-(trifluoromethyl)phenyl]a...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O2/c1-26-20(31)18-12-16(8-9-27-18)32-15-6-7-19-17(11-15)29-21(30(19)2)28-14-5-3-4-13(10-14)22(23,24)25/h3-12H,1-2H3,(H,26,31)(H,28,29)
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n/an/a 8n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26017
PNG
(4-({2-[(3-tert-butylphenyl)amino]-1H-1,3-benzodiaz...)
Show SMILES CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(c4)C(C)(C)C)[nH]c3c2)ccn1
Show InChI InChI=1S/C24H25N5O2/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-9-8-17(13-20(19)29-23)31-18-10-11-26-21(14-18)22(30)25-4/h5-14H,1-4H3,(H,25,30)(H2,27,28,29)
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n/an/a 8n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060202
PNG
((4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)c2cccc(NC1=O)c2)C(O)=O
Show InChI InChI=1S/C22H24N4O6S2/c23-16(8-12-4-6-15(27)7-5-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-2-1-3-14(9-13)24-21(17)30/h1-7,9,16-18,27H,8,10-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 binding to VCAM-1 in ELISA.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060193
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(3-fluoro-4-hydr...)
Show SMILES N[C@@H](Cc1ccc(O)c(F)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C23H30FN5O8S2/c24-12-6-11(3-4-18(12)31)7-13(25)19(32)27-15-9-38-39-10-16(23(36)37)28-21(34)17-2-1-5-29(17)22(35)14(8-30)26-20(15)33/h3-4,6,13-17,30-31H,1-2,5,7-10,25H2,(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060228
PNG
((5S,8R,13R,15aS)-8-{[(2R,3S)-1-Acetyl-3-(4-hydroxy...)
Show SMILES CC(=O)N1CC[C@H]([C@@H]1C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O9S2/c1-14(34)31-10-8-17(15-4-6-16(35)7-5-15)22(31)25(38)29-19-12-42-43-13-20(27(40)41)30-24(37)21-3-2-9-32(21)26(39)18(11-33)28-23(19)36/h4-7,17-22,33,35H,2-3,8-13H2,1H3,(H,28,36)(H,29,38)(H,30,37)(H,40,41)/t17-,18-,19-,20-,21-,22+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled alpha4-beta1 positive Ramos cells binding to immobilized VCAM-1.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26026
PNG
(N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]a...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(cc4)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O2/c1-26-20(31)18-12-16(9-10-27-18)32-15-7-8-19-17(11-15)29-21(30(19)2)28-14-5-3-13(4-6-14)22(23,24)25/h3-12H,1-2H3,(H,26,31)(H,28,29)
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n/an/a 9n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26029
PNG
(4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(cc4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-6-8-17(9-7-16)28-24-29-20-14-18(10-11-22(20)30(24)5)32-19-12-13-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 9n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50116502
PNG
(CHEMBL407428 | [22-Amino-4-carbamoyl-19-(4-hydroxy...)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@@H](NC1=O)C(N)=O)[C@@H](C)O
Show InChI InChI=1S/C32H48N8O12S2/c1-14(2)8-19-28(48)39-23(26(34)46)13-54-53-12-18(33)27(47)35-20(9-16-4-6-17(43)7-5-16)29(49)38-22(11-41)31(51)36-21(10-24(44)45)30(50)40-25(15(3)42)32(52)37-19/h4-7,14-15,18-23,25,41-43H,8-13,33H2,1-3H3,(H2,34,46)(H,35,47)(H,36,51)(H,37,52)(H,38,49)(H,39,48)(H,40,50)(H,44,45)/t15-,18-,19-,20-,21-,22+,23-,25+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration affording 50% inhibition of alpha4-beta1 integrin binding to VCAM-1, using ELISA assay.

J Med Chem 45: 3451-7 (2002)


BindingDB Entry DOI: 10.7270/Q2JM2BB5
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50119089
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26021
PNG
(4-({2-[(2-bromophenyl)(methyl)amino]-1H-1,3-benzod...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccccc4Br)nc3c2)ccn1
Show InChI InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-14(9-10-24-18)29-13-7-8-19-17(11-13)26-21(27(19)2)25-16-6-4-3-5-15(16)22/h3-12H,1-2H3,(H,23,28)(H,25,26)
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n/an/a 10n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26032
PNG
(N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amin...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)-c4ccncc4)nc3c2)ccn1
Show InChI InChI=1S/C26H22N6O2/c1-27-25(33)23-16-21(10-13-29-23)34-20-6-7-24-22(15-20)31-26(32(24)2)30-19-5-3-4-18(14-19)17-8-11-28-12-9-17/h3-16H,1-2H3,(H,27,33)(H,30,31)
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n/an/a 10n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50119096
PNG
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(4-methyl-pipe...)
Show SMILES CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)CC1
Show InChI InChI=1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031728
PNG
(CHEMBL3360312)
Show SMILES COc1cncc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C19H17FN6O2/c1-9-17-14(26-19(21)23-9)6-13(25-18(17)27)11-4-3-10(20)5-12(11)15-7-22-8-16(24-15)28-2/h3-5,7-8,13H,6H2,1-2H3,(H,25,27)(H2,21,23,26)/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26016
PNG
(N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-...)
Show SMILES CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(cc4)C(F)(F)F)[nH]c3c2)ccn1
Show InChI InChI=1S/C21H16F3N5O2/c1-25-19(30)18-11-15(8-9-26-18)31-14-6-7-16-17(10-14)29-20(28-16)27-13-4-2-12(3-5-13)21(22,23)24/h2-11H,1H3,(H,25,30)(H2,27,28,29)
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n/an/a 11n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 11n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26037
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(c3)C(=O)NCCO)ccc12
Show InChI InChI=1S/C22H20BrN5O3/c1-28-20-7-6-16(31-17-8-9-24-19(13-17)21(30)25-10-11-29)12-18(20)27-22(28)26-15-4-2-14(23)3-5-15/h2-9,12-13,29H,10-11H2,1H3,(H,25,30)(H,26,27)
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n/an/a 11n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50119093
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(2'-dimethylaminom...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031734
PNG
(CHEMBL3360306)
Show SMILES COc1cccc(n1)-c1cc(C)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C21H21N5O2/c1-11-7-8-13(14(9-11)15-5-4-6-18(24-15)28-3)16-10-17-19(20(27)25-16)12(2)23-21(22)26-17/h4-9,16H,10H2,1-3H3,(H,25,27)(H2,22,23,26)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50119092
PNG
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)
Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay

Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26035
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES CCNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C22H20BrN5O2/c1-3-24-21(29)19-13-17(10-11-25-19)30-16-8-9-20-18(12-16)27-22(28(20)2)26-15-6-4-14(23)5-7-15/h4-13H,3H2,1-2H3,(H,24,29)(H,26,27)
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n/an/a 13n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031735
PNG
(CHEMBL3360305)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50060219
PNG
((5S,8R,13R,15aS)-5-Hydroxymethyl-8-[3-(4-hydroxy-p...)
Show SMILES OC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)C(Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C29H34N4O8S2/c34-14-21-28(39)33-12-4-7-24(33)27(38)32-23(29(40)41)16-43-42-15-22(26(37)30-21)31-25(36)20(18-5-2-1-3-6-18)13-17-8-10-19(35)11-9-17/h1-3,5-6,8-11,20-24,34-35H,4,7,12-16H2,(H,30,37)(H,31,36)(H,32,38)(H,40,41)/t20?,21-,22-,23-,24-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.

J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))		BDBM26032
PNG
(N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amin...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)-c4ccncc4)nc3c2)ccn1
Show InChI InChI=1S/C26H22N6O2/c1-27-25(33)23-16-21(10-13-29-23)34-20-6-7-24-22(15-20)31-26(32(24)2)30-19-5-3-4-18(14-19)17-8-11-28-12-9-17/h3-16H,1-2H3,(H,27,33)(H,30,31)
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n/an/a 14n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26035
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES CCNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C22H20BrN5O2/c1-3-24-21(29)19-13-17(10-11-25-19)30-16-8-9-20-18(12-16)27-22(28(20)2)26-15-6-4-14(23)5-7-15/h4-13H,3H2,1-2H3,(H,24,29)(H,26,27)
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n/an/a 14n/an/an/an/an/an/a



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM26018
PNG
(4-({2-[(4-tert-butylphenyl)amino]-1H-1,3-benzodiaz...)
Show SMILES CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(cc4)C(C)(C)C)[nH]c3c2)ccn1
Show InChI InChI=1S/C24H25N5O2/c1-24(2,3)15-5-7-16(8-6-15)27-23-28-19-10-9-17(13-20(19)29-23)31-18-11-12-26-21(14-18)22(30)25-4/h5-14H,1-4H3,(H,25,30)(H2,27,28,29)
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n/an/a 15n/an/an/an/a7.822



Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...

J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
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