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Compile Data Set for Download or QSAR

Found 314 hits with Last Name = 'tobin' and Initial = 'e'   
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-IIb/beta-3


(Homo sapiens (Human))		BDBM50058855
PNG
((S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimi...)
Show SMILES CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O |c:16|
Show InChI InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of platelet aggregation in heparin treated human platelet rich plasma (PRP)

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058855
PNG
((S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimi...)
Show SMILES CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O |c:16|
Show InChI InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to purified platelet Fibrinogen Receptor

J Med Chem 40: 2064-84 (1997)


Article DOI: 10.1021/jm960799i
BindingDB Entry DOI: 10.7270/Q2DB82HC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322393
PNG
((S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12 |r|
Show InChI InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073814
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES COP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OC |c:13|
Show InChI InChI=1S/C17H24N5O7P/c1-27-30(26,28-2)22-14(17(24)25)9-20-15(23)8-12-7-13(21-29-12)10-3-5-11(6-4-10)16(18)19/h3-6,12,14H,7-9H2,1-2H3,(H3,18,19)(H,20,23)(H,22,26)(H,24,25)
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n/an/a 0.550n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of platelet aggregation in heparin treated human platelet rich plasma (PRP)

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073819
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES CC(C)OP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OC(C)C |c:15|
Show InChI InChI=1S/C21H32N5O7P/c1-12(2)32-34(30,33-13(3)4)26-18(21(28)29)11-24-19(27)10-16-9-17(25-31-16)14-5-7-15(8-6-14)20(22)23/h5-8,12-13,16,18H,9-11H2,1-4H3,(H3,22,23)(H,24,27)(H,26,30)(H,28,29)
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n/an/a 0.860n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in citrated human platelet rich plasma (PRP)

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322395
PNG
((S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12 |r|
Show InChI InChI=1S/C19H20F2N6O/c1-11-7-23-16-15(11)17(26-10-25-16)27-5-4-19(22,9-27)8-24-18(28)13-3-2-12(20)6-14(13)21/h2-3,6-7,10H,4-5,8-9,22H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465396
PNG
(CHEMBL4289465)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465394
PNG
(CHEMBL4278793)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of Fibrinogen Receptor integrin alphaIIb-beta3 in ELISA

J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322394
PNG
((S)-N-((3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES N[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(C1)c1ncnc2[nH]cc(Cl)c12 |r|
Show InChI InChI=1S/C18H17ClF2N6O/c19-12-6-23-15-14(12)16(26-9-25-15)27-4-3-18(22,8-27)7-24-17(28)11-2-1-10(20)5-13(11)21/h1-2,5-6,9H,3-4,7-8,22H2,(H,24,28)(H,23,25,26)/t18-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073820
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES CCCCOP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OCCCC |c:16|
Show InChI InChI=1S/C23H36N5O7P/c1-3-5-11-33-36(32,34-12-6-4-2)28-20(23(30)31)15-26-21(29)14-18-13-19(27-35-18)16-7-9-17(10-8-16)22(24)25/h7-10,18,20H,3-6,11-15H2,1-2H3,(H3,24,25)(H,26,29)(H,28,32)(H,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322401
PNG
((S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12 |r|
Show InChI InChI=1S/C20H23FN6O/c1-2-13-9-23-17-16(13)18(26-12-25-17)27-8-7-20(22,11-27)10-24-19(28)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,22H2,1H3,(H,24,28)(H,23,25,26)/t20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073818
PNG
(2-(Bis-allyloxy-phosphorylamino)-3-{2-[3-(4-carbam...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCC(NP(=O)(OCC=C)OCC=C)C(O)=O)C1 |t:10|
Show InChI InChI=1S/C21H28N5O7P/c1-3-9-31-34(30,32-10-4-2)26-18(21(28)29)13-24-19(27)12-16-11-17(25-33-16)14-5-7-15(8-6-14)20(22)23/h3-8,16,18H,1-2,9-13H2,(H3,22,23)(H,24,27)(H,26,30)(H,28,29)
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DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073817
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES CCOP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OCC |c:14|
Show InChI InChI=1S/C19H28N5O7P/c1-3-29-32(28,30-4-2)24-16(19(26)27)11-22-17(25)10-14-9-15(23-31-14)12-5-7-13(8-6-12)18(20)21/h5-8,14,16H,3-4,9-11H2,1-2H3,(H3,20,21)(H,22,25)(H,24,28)(H,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322397
PNG
((S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12 |r|
Show InChI InChI=1S/C20H23ClN6O/c1-2-13-9-23-17-16(13)18(26-12-25-17)27-8-7-20(22,11-27)10-24-19(28)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,22H2,1H3,(H,24,28)(H,23,25,26)/t20-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24855
PNG
(4-{1,2-dihydrospiro[indole-3,4'-piperidine]}-7H-py...)
Show SMILES N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12
Show InChI InChI=1S/C19H18N6/c20-9-13-10-22-17-16(13)18(24-12-23-17)25-11-19(5-7-21-8-6-19)14-3-1-2-4-15(14)25/h1-4,10,12,21H,5-8,11H2,(H,22,23,24)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24855
PNG
(4-{1,2-dihydrospiro[indole-3,4'-piperidine]}-7H-py...)
Show SMILES N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12
Show InChI InChI=1S/C19H18N6/c20-9-13-10-22-17-16(13)18(24-12-23-17)25-11-19(5-7-21-8-6-19)14-3-1-2-4-15(14)25/h1-4,10,12,21H,5-8,11H2,(H,22,23,24)
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n/an/a 2.40n/an/an/an/a7.522



Pfizer



Assay Description
A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...

Bioorg Med Chem Lett 18: 3359-63 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.034
BindingDB Entry DOI: 10.7270/Q2M043QC
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322402
PNG
((S)-N-((3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES N[C@]1(CNC(=O)c2ccc(F)cc2)CCN(C1)c1ncnc2[nH]cc(Cl)c12 |r|
Show InChI InChI=1S/C18H18ClFN6O/c19-13-7-22-15-14(13)16(25-10-24-15)26-6-5-18(21,9-26)8-23-17(27)11-1-3-12(20)4-2-11/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073815
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCC(NP(O)(O)=O)C(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H20N5O7P/c16-14(17)9-3-1-8(2-4-9)11-5-10(27-19-11)6-13(21)18-7-12(15(22)23)20-28(24,25)26/h1-4,10,12H,5-7H2,(H3,16,17)(H,18,21)(H,22,23)(H3,20,24,25,26)
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n/an/a 2.60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465386
PNG
(CHEMBL4289061)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human Neurospheres assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322403
PNG
((S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12 |r|
Show InChI InChI=1S/C19H21FN6O/c1-12-8-22-16-15(12)17(25-11-24-16)26-7-6-19(21,10-26)9-23-18(27)13-2-4-14(20)5-3-13/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24848
PNG
(5-fluoro-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...)
Show SMILES Fc1ccc2N(CC3(CCNCC3)c2c1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H18FN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23)
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n/an/a 3.10n/an/an/an/a7.522



Pfizer



Assay Description
A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...

Bioorg Med Chem Lett 18: 3359-63 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.034
BindingDB Entry DOI: 10.7270/Q2M043QC
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322398
PNG
((S)-N-((3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES N[C@]1(CNC(=O)c2ccc(Cl)cc2)CCN(C1)c1ncnc2[nH]cc(Cl)c12 |r|
Show InChI InChI=1S/C18H18Cl2N6O/c19-12-3-1-11(2-4-12)17(27)23-8-18(21)5-6-26(9-18)16-14-13(20)7-22-15(14)24-10-25-16/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322388
PNG
(5-chloro-4-(2,8-diazaspiro[4.5]decan-2-yl)-7H-pyrr...)
Show SMILES Clc1c[nH]c2ncnc(N3CCC4(C3)CCNCC4)c12
Show InChI InChI=1S/C14H18ClN5/c15-10-7-17-12-11(10)13(19-9-18-12)20-6-3-14(8-20)1-4-16-5-2-14/h7,9,16H,1-6,8H2,(H,17,18,19)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083766
PNG
(2-(3,5-Dichloro-biphenyl-4-sulfonylamino)-3-({5-[4...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccccc1 |t:8|
Show InChI InChI=1S/C26H28Cl2N6O6S/c27-19-12-17(16-6-2-1-3-7-16)13-20(28)23(19)41(38,39)34-22(25(36)37)15-32-24(35)21-14-18(40-33-21)8-4-5-9-29-26-30-10-11-31-26/h1-3,6-7,10-13,18,22,34H,4-5,8-9,14-15H2,(H,32,35)(H,36,37)(H2,29,30,31)/t18?,22-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24847
PNG
(5-chloro-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...)
Show SMILES Clc1ccc2N(CC3(CCNCC3)c2c1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H18ClN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23)
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n/an/a 4.80n/an/an/an/a7.522



Pfizer



Assay Description
A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...

Bioorg Med Chem Lett 18: 3359-63 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.034
BindingDB Entry DOI: 10.7270/Q2M043QC
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24853
PNG
(1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...)
Show SMILES Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12
Show InChI InChI=1S/C19H21N5/c1-13-10-21-17-16(13)18(23-12-22-17)24-11-19(6-8-20-9-7-19)14-4-2-3-5-15(14)24/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
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n/an/a 4.80n/an/an/an/a7.522



Pfizer



Assay Description
A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...

Bioorg Med Chem Lett 18: 3359-63 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.034
BindingDB Entry DOI: 10.7270/Q2M043QC
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluores...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24846
PNG
(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-dihydrospi...)
Show SMILES C1N(c2ccccc2C11CCNCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19N5/c1-2-4-15-14(3-1)18(6-9-19-10-7-18)11-23(15)17-13-5-8-20-16(13)21-12-22-17/h1-5,8,12,19H,6-7,9-11H2,(H,20,21,22)
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n/an/a 5.30n/an/an/an/a7.522



Pfizer



Assay Description
A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...

Bioorg Med Chem Lett 18: 3359-63 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.034
BindingDB Entry DOI: 10.7270/Q2M043QC
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM24852
PNG
(1-{5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2-d...)
Show SMILES Clc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc34)c12
Show InChI InChI=1S/C18H18ClN5/c19-13-9-21-16-15(13)17(23-11-22-16)24-10-18(5-7-20-8-6-18)12-3-1-2-4-14(12)24/h1-4,9,11,20H,5-8,10H2,(H,21,22,23)
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n/an/a 5.80n/an/an/an/a7.522



Pfizer



Assay Description
A fluorescence polarization IMAP type assay is used. After a 90 min incubation of reaction mixtures containing enzyme, substrate, and inhibitor, IMAP...

Bioorg Med Chem Lett 18: 3359-63 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.034
BindingDB Entry DOI: 10.7270/Q2M043QC
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465396
PNG
(CHEMBL4289465)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465388
PNG
(CHEMBL4292864)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1nccc(n1)C#N |r|
Show InChI InChI=1S/C29H23ClF4N6O4/c30-22-4-2-1-3-21(22)25(26(43)37-18-12-29(33,34)13-18)39(19-8-15(31)7-16(32)9-19)24(42)11-20-10-23(41)27(44)40(20)28-36-6-5-17(14-35)38-28/h1-9,18,20,23,25,41H,10-13H2,(H,37,43)/t20-,23-,25-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083788
PNG
(2-(2-Chloro-6-methyl-benzenesulfonylamino)-3-({5-[...)
Show SMILES Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O |t:18|
Show InChI InChI=1S/C21H27ClN6O6S/c1-13-5-4-7-15(22)18(13)35(32,33)28-17(20(30)31)12-26-19(29)16-11-14(34-27-16)6-2-3-8-23-21-24-9-10-25-21/h4-5,7,9-10,14,17,28H,2-3,6,8,11-12H2,1H3,(H,26,29)(H,30,31)(H2,23,24,25)/t14?,17-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322403
PNG
((S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12 |r|
Show InChI InChI=1S/C19H21FN6O/c1-12-8-22-16-15(12)17(25-11-24-16)26-7-6-19(21,10-26)9-23-18(27)13-2-4-14(20)5-3-13/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
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n/an/a 7.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322396
PNG
((S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES N[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(C1)c1ncnc2[nH]cc(C#N)c12 |r|
Show InChI InChI=1S/C19H17F2N7O/c20-12-1-2-13(14(21)5-12)18(29)25-8-19(23)3-4-28(9-19)17-15-11(6-22)7-24-16(15)26-10-27-17/h1-2,5,7,10H,3-4,8-9,23H2,(H,25,29)(H,24,26,27)/t19-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322404
PNG
((S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES N[C@]1(CNC(=O)c2ccc(F)cc2)CCN(C1)c1ncnc2[nH]cc(C#N)c12 |r|
Show InChI InChI=1S/C19H18FN7O/c20-14-3-1-12(2-4-14)18(28)24-9-19(22)5-6-27(10-19)17-15-13(7-21)8-23-16(15)25-11-26-17/h1-4,8,11H,5-6,9-10,22H2,(H,24,28)(H,23,25,26)/t19-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132G mutant (unknown origin)

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083789
PNG
(2-(3,5-Dimethyl-biphenyl-4-sulfonylamino)-3-({5-[4...)
Show SMILES Cc1cc(cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O)-c1ccccc1 |t:18|
Show InChI InChI=1S/C28H34N6O6S/c1-18-14-21(20-8-4-3-5-9-20)15-19(2)25(18)41(38,39)34-24(27(36)37)17-32-26(35)23-16-22(40-33-23)10-6-7-11-29-28-30-12-13-31-28/h3-5,8-9,12-15,22,24,34H,6-7,10-11,16-17H2,1-2H3,(H,32,35)(H,36,37)(H2,29,30,31)/t22?,24-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465386
PNG
(CHEMBL4289061)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322393
PNG
((S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12 |r|
Show InChI InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT2 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465394
PNG
(CHEMBL4278793)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to activated human platelets

J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083768
PNG
((S)3-({5-[4-(1H-Imidazol-2-ylamino)-butyl]-4,5-dih...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 |t:8|
Show InChI InChI=1S/C20H26N6O6S/c27-18(16-12-14(32-25-16)6-4-5-9-21-20-22-10-11-23-20)24-13-17(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17,26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23)/t14?,17-/m0/s1
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n/an/a 10.6n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083768
PNG
((S)3-({5-[4-(1H-Imidazol-2-ylamino)-butyl]-4,5-dih...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 |t:8|
Show InChI InChI=1S/C20H26N6O6S/c27-18(16-12-14(32-25-16)6-4-5-9-21-20-22-10-11-23-20)24-13-17(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17,26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23)/t14?,17-/m0/s1
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n/an/a 10.6n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058855
PNG
((S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimi...)
Show SMILES CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O |c:16|
Show InChI InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to activated human platelets

J Med Chem 40: 2064-84 (1997)


Article DOI: 10.1021/jm960799i
BindingDB Entry DOI: 10.7270/Q2DB82HC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465389
PNG
(CHEMBL4282267)
Show SMILES NS(=O)(=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,28-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50322399
PNG
((S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12 |r|
Show InChI InChI=1S/C19H21ClN6O/c1-12-8-22-16-15(12)17(25-11-24-16)26-7-6-19(21,10-26)9-23-18(27)13-2-4-14(20)5-3-13/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
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n/an/a 11.4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AKT1 after 90 mins by IMAP assay

J Med Chem 53: 4615-22 (2010)


Article DOI: 10.1021/jm1003842
BindingDB Entry DOI: 10.7270/Q24X580C
More data for this
Ligand-Target Pair
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