Found 466 hits with Last Name = 'nicolaou' and Initial = 'c' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36603
(4'',6''-Dideoxybalanol, 6)Show SMILES OC(=O)c1cccc(O)c1C(=O)c1ccc(cc1)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O8/c31-19-12-10-17(11-13-19)26(34)30-21-15-29-14-2-5-23(21)38-28(37)18-8-6-16(7-9-18)25(33)24-20(27(35)36)3-1-4-22(24)32/h1,3-4,6-13,21,23,29,31-32H,2,5,14-15H2,(H,30,34)(H,35,36)/t21-,23-/m1/s1 | PDB
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| 3.40 | -49.1 | 5.5 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36604
(5'-Deoxybalanol, 7)Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-19-9-4-8-17(27(36)37)23(19)25(34)24-20(32)12-16(13-21(24)33)28(38)39-22-10-5-11-29-14-18(22)30-26(35)15-6-2-1-3-7-15/h1-4,6-9,12-13,18,22,29,31-33H,5,10-11,14H2,(H,30,35)(H,36,37)/t18-,22-/m1/s1 | PDB
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| 3.5 | -49.1 | 5.70 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM3207
(10''-Deoxybalanol, 4 | 2-{[2,6-dihydroxy-4-({[(3R,...)Show SMILES OC(=O)c1ccccc1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1 | PDB
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| 3.90 | -48.8 | 6.30 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM3149
(2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...)Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1 | PDB
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| 4.70 | -48.3 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM3149
(2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...)Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1 | PDB
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| 5.30 | -48.0 | n/a | n/a | n/a | n/a | n/a | n/a | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36602
(14''-Decarboxybalanol hydrochloride, 5)Show SMILES Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1 |r| Show InChI InChI=1S/C27H26N2O8/c30-17-9-7-15(8-10-17)26(35)29-19-14-28-11-3-6-23(19)37-27(36)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-20(18)31/h1-2,4-5,7-10,12-13,19,23,28,30-33H,3,6,11,14H2,(H,29,35)/p+1/t19-,23-/m1/s1 | PDB
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| 11 | -46.2 | 18 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB
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| 19 | -44.8 | n/a | n/a | n/a | n/a | n/a | n/a | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB
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Article
PubMed
| 35 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36606
(H-89, 10)Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-26-27(25)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+ | PDB
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| 48 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36605
(KT5720, 9)Show SMILES CCCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32-/m0/s1 | PDB
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| 56 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36604
(5'-Deoxybalanol, 7)Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-19-9-4-8-17(27(36)37)23(19)25(34)24-20(32)12-16(13-21(24)33)28(38)39-22-10-5-11-29-14-18(22)30-26(35)15-6-2-1-3-7-15/h1-4,6-9,12-13,18,22,29,31-33H,5,10-11,14H2,(H,30,35)(H,36,37)/t18-,22-/m1/s1 | PDB
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| 69 | -41.6 | 95 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36603
(4'',6''-Dideoxybalanol, 6)Show SMILES OC(=O)c1cccc(O)c1C(=O)c1ccc(cc1)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O8/c31-19-12-10-17(11-13-19)26(34)30-21-15-29-14-2-5-23(21)38-28(37)18-8-6-16(7-9-18)25(33)24-20(27(35)36)3-1-4-22(24)32/h1,3-4,6-13,21,23,29,31-32H,2,5,14-15H2,(H,30,34)(H,35,36)/t21-,23-/m1/s1 | PDB
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| 80 | -41.2 | 111 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM3207
(10''-Deoxybalanol, 4 | 2-{[2,6-dihydroxy-4-({[(3R,...)Show SMILES OC(=O)c1ccccc1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1 | PDB
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| 640 | -35.9 | 834 | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36605
(KT5720, 9)Show SMILES CCCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32-/m0/s1 | PDB
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| >2.00E+3 | >-33.1 | n/a | n/a | n/a | n/a | n/a | n/a | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36602
(14''-Decarboxybalanol hydrochloride, 5)Show SMILES Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1 |r| Show InChI InChI=1S/C27H26N2O8/c30-17-9-7-15(8-10-17)26(35)29-19-14-28-11-3-6-23(19)37-27(36)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-20(18)31/h1-2,4-5,7-10,12-13,19,23,28,30-33H,3,6,11,14H2,(H,29,35)/p+1/t19-,23-/m1/s1 | PDB
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| 5.00E+3 | -30.8 | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36600
(Benzophenone fragment, 2)Show SMILES COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 Show InChI InChI=1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22) | PDB
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| >1.00E+4 | >-29.0 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
cAMP-dependent protein kinase
(Oryctolagus cuniculus (Rabbit)) | BDBM36601
(Hexahydroazepine, 3)Show InChI InChI=1S/C13H18N2O3/c16-10-5-3-9(4-6-10)13(18)15-11-8-14-7-1-2-12(11)17/h3-6,11-12,14,16-17H,1-2,7-8H2,(H,15,18)/t11-,12-/m1/s1 | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of California, San Diego
| Assay Description
Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol... |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36606
(H-89, 10)Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-26-27(25)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+ | PDB
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| PC cid
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| Article
PubMed
| 3.17E+4 | -26.1 | n/a | n/a | n/a | n/a | n/a | n/a | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36601
(Hexahydroazepine, 3)Show InChI InChI=1S/C13H18N2O3/c16-10-5-3-9(4-6-10)13(18)15-11-8-14-7-1-2-12(11)17/h3-6,11-12,14,16-17H,1-2,7-8H2,(H,15,18)/t11-,12-/m1/s1 | PDB
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| PC cid
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UniChem
| Article
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| >1.00E+6 | >-17.4 | n/a | n/a | n/a | n/a | n/a | n/a | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Protein kinase C beta type
(Rattus norvegicus (rat)) | BDBM36600
(Benzophenone fragment, 2)Show SMILES COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 Show InChI InChI=1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22) | PDB
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| >1.00E+6 | >-17.4 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California, San Diego
| Assay Description
Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494. |
Chem Biol 2: 601-8 (1995)
Article DOI: 10.1016/1074-5521(95)90124-8
BindingDB Entry DOI: 10.7270/Q2HQ3X8D |
More data for this
Ligand-Target Pair | |
Peptidyl-prolyl cis-trans isomerase FKBP1A
(Homo sapiens (Human)) | BDBM36609
(Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...)Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31| Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 | PDB
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| n/a | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory concentration against binding to FKBP12 |
J Med Chem 48: 5613-38 (2005)
Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM36609
(Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...)Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31| Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 | PDB
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| n/a | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory concentration against FKBP12 receptor |
J Med Chem 48: 5613-38 (2005)
Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Focal adhesion kinase 1
(Homo sapiens (Human)) | BDBM50318884
(CHEMBL1084546 | CHEMBL2430359 | N-methyl-N-(3-((2-...)Show SMILES CN(c1ncccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O Show InChI InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) | PDB
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Article
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PTK2 (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Platelet-derived growth factor receptor alpha
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDGFRA (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639724
(3-[[6,7-Dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl...) | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| | n/a | n/a | 3.22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639875
((S)—N-(5,6-Dichloro-8-(cyanomethoxy)-9-(1H-py...)Show SMILES OCC(=O)N[C@H]1CCn2c1c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c21 |r| | PDB
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| PC cid
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| | n/a | n/a | 3.38 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639703
(N-[6, 7-Dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl...)Show SMILES FC(F)C(=O)Nc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12 | PDB
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| | n/a | n/a | 3.56 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639763
((S)—N-(5,6-Dichloro-8-(cyanomethoxy)-9-(1H-py...)Show SMILES CC(=O)N[C@H]1CCn2c1c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c21 |r| | PDB
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| | n/a | n/a | 3.76 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639676
(3-[[6,7-Dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl...) | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 4.33 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639869
(3-((6,7-Dichloro-2-(hydroxymethyl)-3-(1H-pyrazol-4...)Show SMILES OCCCOc1cc(Cl)c(Cl)c2[nH]c(CO)c(-c3cn[nH]c3)c12 | PDB
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| | n/a | n/a | 4.74 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639655
(6,7-Dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)...) | PDB
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| PC cid
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| | n/a | n/a | 4.91 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Macrophage colony-stimulating factor 1 receptor
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CSF1R (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM31085
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of FLT3 (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50306682
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of ALK (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639685
(N-((6,7-Dichloro-4-(cyanomethoxy)-3-(1H-pyrazol-4-...)Show SMILES CC(=O)NCc1[nH]c2c(Cl)c(Cl)cc(OCC#N)c2c1-c1cn[nH]c1 | PDB
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| PC cid
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| | n/a | n/a | 5.11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639781
(3-[[6,7-Dichloro-3-(1H-pyrazol-4-yl)-1H-indazol-4-...) | PDB
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| PC cid
PC sid
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| | n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639702
(N-(6,7-Dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl)...)Show SMILES FCC(=O)Nc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12 | PDB
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| | n/a | n/a | 5.67 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639874
((S)—N-(5,6-Dichloro-8-ethoxy-9-(1H-pyrazol-4-...)Show SMILES CCOc1cc(Cl)c(Cl)c2n3CC[C@H](NC(=O)CO)c3c(-c3cn[nH]c3)c12 |r| | PDB
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| | n/a | n/a | 6.14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639734
(2-((6,7-Dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl...)Show SMILES Cc1nnc(s1)N1CCn2c(C1)c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c21 | PDB
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| | n/a | n/a | 6.77 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639879
(3,4-Dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4...)Show SMILES OCCCOc1cc(Cl)c(Cl)c2n3CC(O)CCc3c(-c3cn[nH]c3)c12 | PDB
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| PC cid
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| | n/a | n/a | 6.95 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639810
(2-((6,7-Dichloro-2-(2-methoxyacetyl)-10-(1H-pyrazo...)Show SMILES COCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c23)C1=O | PDB
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| | n/a | n/a | 7.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639768
(N-(5,6-Dichloro-9-(1H-pyrazol-4-yl)-2,3-dihydro-1H...)Show SMILES OCC(=O)NC1CCn2c1c(-c1cn[nH]c1)c1ccc(Cl)c(Cl)c21 | PDB
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| | n/a | n/a | 7.69 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639870
(6,7-Dichloro-9-(3-hydroxypropoxy)-2-methyl-10-(1H-...)Show SMILES CN1CCn2c(c(-c3cn[nH]c3)c3c(OCCCO)cc(Cl)c(Cl)c23)C1=O | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 7.89 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM12985
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of ABL1 (unknown origin) |
J Med Chem 56: 6991-7002 (2013)
Article DOI: 10.1021/jm400798j
BindingDB Entry DOI: 10.7270/Q2G44RQC |
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639811
(US20230391786, Example 280)Show SMILES CC(=O)N1CCn2c(C1)c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c21 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639812
(US20230391786, Example 281)Show SMILES CN1CCO[C@H](C1)C(=O)N1CCn2c(C1)c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c21 |r| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 8.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639728
(22-[6, 7-Dichloro-1-[1-(2-hydroxy ethyl)triazol-4-...)Show SMILES OCCn1cc(nn1)-n1cc(-c2cn[nH]c2)c2c(OCC#N)cc(Cl)c(Cl)c12 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 8.93 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclic GMP-AMP synthase
(Homo sapiens) | BDBM639813
(US20230391786, Example 282)Show SMILES Cc1nc(no1)C(=O)N1CCn2c(C1)c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c21 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 8.96 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50172395
((1R,9S,12R,21S,22S,24S,27R)-1-Hydroxy-22-methoxy-1...)Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C Show InChI InChI=1S/C34H48N4O10/c1-21-13-15-24-18-27(46-4)22(2)47-29(40)20-37(3)28(39)19-35-31(42)25(16-14-23-10-6-5-7-11-23)36-32(43)26-12-8-9-17-38(26)33(44)30(41)34(21,45)48-24/h5-7,10-11,21-22,24-27,45H,8-9,12-20H2,1-4H3,(H,35,42)(H,36,43)/t21-,22+,24+,25-,26+,27+,34-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 9.60 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory concentration against FKBP12 receptor |
J Med Chem 48: 5613-38 (2005)
Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1 |
More data for this
Ligand-Target Pair | |
Peptidyl-prolyl cis-trans isomerase FKBP1A
(Homo sapiens (Human)) | BDBM50172395
((1R,9S,12R,21S,22S,24S,27R)-1-Hydroxy-22-methoxy-1...)Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C Show InChI InChI=1S/C34H48N4O10/c1-21-13-15-24-18-27(46-4)22(2)47-29(40)20-37(3)28(39)19-35-31(42)25(16-14-23-10-6-5-7-11-23)36-32(43)26-12-8-9-17-38(26)33(44)30(41)34(21,45)48-24/h5-7,10-11,21-22,24-27,45H,8-9,12-20H2,1-4H3,(H,35,42)(H,36,43)/t21-,22+,24+,25-,26+,27+,34-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 9.60 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory concentration against binding to FKBP12 |
J Med Chem 48: 5613-38 (2005)
Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1 |
More data for this
Ligand-Target Pair | |
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