Found 78 hits with Last Name = 'anaclerio' and Initial = 'b' 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 |
|---|
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486975
(CHEMBL2251221)Show SMILES C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Cl)cc1Cl |r,wU:7.8,wD:5.4,1.0,(9.6,-20.54,;9.61,-22.08,;8.29,-22.87,;6.95,-22.11,;6.93,-20.57,;5.62,-22.9,;4.51,-23.96,;3.44,-22.85,;2.34,-23.93,;2.1,-22.07,;4.55,-21.79,;6.7,-23.98,;6.31,-25.47,;8.19,-23.58,;7.79,-25.07,;10.95,-22.84,;10.96,-24.38,;12.3,-25.13,;13.63,-24.35,;14.97,-25.1,;13.61,-22.8,;12.27,-22.05,;12.24,-20.51,)| Show InChI InChI=1S/C15H15Cl3F3NO/c1-8(10-4-3-9(16)5-11(10)17)22-12(23)14(15(19,20)21)6-13(2,18)7-14/h3-5,8H,6-7H2,1-2H3,(H,22,23)/t8-,13-,14+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486958
(CHEMBL2251869)Show SMILES C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1ccc(Cl)cc1Cl |r,wU:5.4,8.9,wD:1.0,(10.61,-1.98,;10.62,-3.52,;9.3,-4.3,;7.96,-3.55,;7.94,-2.01,;6.63,-4.33,;6.62,-5.86,;5.55,-5.43,;4.45,-4.34,;3.11,-5.1,;3.35,-3.24,;5.54,-3.25,;11.97,-4.27,;11.97,-5.81,;13.31,-6.57,;14.64,-5.78,;15.98,-6.54,;14.62,-4.24,;13.28,-3.49,;13.25,-1.95,)| Show InChI InChI=1S/C15H18Cl3NO/c1-9(11-5-4-10(16)6-12(11)17)19-13(20)14(2)7-15(3,18)8-14/h4-6,9H,7-8H2,1-3H3,(H,19,20)/t9-,14-,15+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486969
(CHEMBL2251871)Show SMILES C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1ccc2ccccc2c1 |r,wU:5.4,8.9,wD:1.0,(40.37,-2.17,;40.39,-3.71,;39.06,-4.5,;37.72,-3.74,;37.71,-2.2,;36.4,-4.52,;36.39,-6.06,;35.31,-5.62,;34.22,-4.54,;32.88,-5.3,;33.12,-3.44,;35.3,-3.44,;41.73,-4.47,;41.74,-6.01,;43.08,-6.76,;44.41,-5.98,;45.75,-6.73,;47.08,-5.93,;47.05,-4.38,;45.7,-3.64,;44.38,-4.43,;43.04,-3.68,)| Show InChI InChI=1S/C19H22ClNO/c1-13(21-17(22)18(2)11-19(3,20)12-18)15-9-8-14-6-4-5-7-16(14)10-15/h4-10,13H,11-12H2,1-3H3,(H,21,22)/t13-,18-,19+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486961
(CHEMBL2251863)Show SMILES C[C@@H](NC(=O)[C@]1(C)C[C@@](Cl)(CCl)C1)c1ccc(Br)cc1 |r,wU:8.9,wD:5.4,1.0,(9.94,-41.23,;9.96,-42.77,;8.63,-43.55,;7.29,-42.8,;7.27,-41.26,;5.97,-43.58,;5.95,-45.11,;4.88,-44.67,;3.78,-43.59,;2.68,-42.49,;2.44,-44.35,;1.11,-43.57,;4.87,-42.5,;11.3,-43.52,;11.31,-45.06,;12.65,-45.82,;13.97,-45.03,;15.32,-45.79,;13.95,-43.48,;12.61,-42.74,)| Show InChI InChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14-,15+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486960
(CHEMBL2251864)Show SMILES CC[C@@]1(C[C@@](C)(Cl)C1)C(=O)N[C@H](C)c1ccc(Br)cc1 |r,wU:2.8,4.5,wD:11.12,(22.61,-45.48,;21.28,-44.7,;21.3,-43.16,;20.21,-44.26,;19.11,-43.18,;17.77,-43.94,;18.01,-42.08,;20.2,-42.08,;22.62,-42.38,;22.6,-40.84,;23.96,-43.14,;25.29,-42.36,;25.27,-40.82,;26.63,-43.11,;26.64,-44.65,;27.98,-45.4,;29.3,-44.62,;30.65,-45.37,;29.28,-43.07,;27.94,-42.32,)| Show InChI InChI=1S/C16H21BrClNO/c1-4-16(9-15(3,18)10-16)14(20)19-11(2)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)/t11-,15-,16+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486966
(CHEMBL2114191)Show SMILES C[C@@H](NC(=O)[C@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Br)cc1 |wU:5.4,wD:7.7,1.0,(6.11,-1.45,;6.11,-2.99,;4.79,-3.76,;3.47,-2.99,;3.47,-1.45,;1.92,-2.99,;.83,-4.07,;-.25,-2.98,;-1.03,-1.65,;-1.34,-4.05,;.84,-1.9,;2.32,-4.47,;2.71,-5.97,;1.28,-5.9,;3.92,-5.2,;7.45,-3.76,;7.45,-5.3,;8.79,-6.07,;10.12,-5.3,;11.45,-6.07,;10.12,-3.76,;8.79,-2.99,)| Show InChI InChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13-,14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486974
(CHEMBL2251862)Show SMILES C[C@@H](NC(=O)[C@@]1(C)C[C@@](Cl)(CCl)C1)c1ccc(Br)cc1 |r,wU:5.4,8.9,wD:1.0,(40.03,-33.88,;40.05,-35.42,;38.72,-36.2,;37.38,-35.45,;37.37,-33.91,;36.06,-36.23,;36.04,-37.76,;34.97,-37.32,;33.88,-36.24,;32.54,-37,;32.78,-35.14,;33.17,-33.65,;34.96,-35.15,;41.39,-36.17,;41.4,-37.71,;42.74,-38.47,;44.07,-37.68,;45.41,-38.44,;44.05,-36.13,;42.7,-35.39,)| Show InChI InChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14-,15-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486972
(CHEMBL2251872)Show SMILES COc1cc(Br)ccc1C(C)NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1 |r,wU:14.14,17.19,(13.59,-9.79,;12.27,-10.58,;12.29,-12.12,;13.63,-12.87,;13.65,-14.42,;15,-15.17,;12.33,-15.2,;10.99,-14.45,;10.98,-12.91,;9.64,-12.15,;9.62,-10.61,;8.31,-12.94,;6.97,-12.18,;6.95,-10.64,;5.65,-12.96,;5.63,-14.5,;4.56,-14.06,;3.46,-12.97,;2.12,-13.74,;2.36,-11.88,;4.55,-11.88,)| Show InChI InChI=1S/C16H21BrClNO2/c1-10(12-6-5-11(17)7-13(12)21-4)19-14(20)15(2)8-16(3,18)9-15/h5-7,10H,8-9H2,1-4H3,(H,19,20)/t10?,15-,16+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486967
(CHEBI:81799 | DICLOCYMET)Show SMILES C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50078312
(2,2-Dichloro-1-ethyl-3-methyl-cyclopropanecarboxyl...)Show SMILES CCC1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10?,14?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486952
(CHEMBL2251854)Show SMILES C[C@H](COc1cc(F)ccc1Cl)NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1 |r,wU:15.15,18.20,wD:1.0,(41.6,-11.34,;41.61,-12.88,;42.95,-13.63,;44.28,-12.85,;45.62,-13.6,;45.63,-15.14,;46.97,-15.89,;46.99,-17.43,;48.3,-15.11,;48.28,-13.56,;46.94,-12.81,;46.91,-11.27,;40.29,-13.66,;38.95,-12.9,;38.93,-11.36,;37.62,-13.68,;37.61,-15.22,;36.53,-14.78,;35.44,-13.7,;34.1,-14.46,;34.34,-12.6,;36.53,-12.6,)| Show InChI InChI=1S/C16H20Cl2FNO2/c1-10(7-22-13-6-11(19)4-5-12(13)17)20-14(21)15(2)8-16(3,18)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15-,16+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486954
(CHEMBL2251875)Show SMILES C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Cl)cc1 |r,wU:7.8,wD:1.0,5.4,(29.18,-22.69,;29.2,-24.23,;27.87,-25.01,;26.53,-24.26,;26.51,-22.72,;25.2,-25.04,;24.09,-26.11,;23.02,-25,;21.92,-26.08,;21.68,-24.22,;24.14,-23.93,;25.97,-26.37,;25.21,-27.71,;26.74,-27.7,;27.44,-26.76,;30.54,-24.99,;31.85,-24.2,;33.19,-24.95,;33.21,-26.5,;34.56,-27.25,;31.89,-27.28,;30.55,-26.52,)| Show InChI InChI=1S/C15H16Cl2F3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13-,14+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486953
(CHEMBL2251861)Show SMILES C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1ccc(Br)cc1 |r,wU:5.4,8.9,wD:1.0,(24.86,-34.05,;24.87,-35.59,;23.55,-36.37,;22.21,-35.62,;22.19,-34.08,;20.88,-36.4,;20.87,-37.93,;19.8,-37.5,;18.7,-36.41,;17.36,-37.17,;17.6,-35.31,;19.79,-35.32,;26.22,-36.34,;26.22,-37.88,;27.56,-38.64,;28.89,-37.85,;30.23,-38.61,;28.87,-36.31,;27.53,-35.56,)| Show InChI InChI=1S/C15H19BrClNO/c1-10(11-4-6-12(16)7-5-11)18-13(19)14(2)8-15(3,17)9-14/h4-7,10H,8-9H2,1-3H3,(H,18,19)/t10-,14-,15+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486956
(CHEMBL2251991)Show SMILES CC(C)C(C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N |r| Show InChI InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15?/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486962
(CHEMBL2251860)Show SMILES C[C@@H](NC(=O)C1(Cl)CC(C)(Cl)C1)c1ccc(Br)cc1 |r,wD:1.0,(8.76,-34.34,;8.77,-35.88,;7.45,-36.66,;6.11,-35.9,;6.09,-34.36,;4.78,-36.68,;4.77,-38.22,;3.69,-37.78,;2.6,-36.7,;1.26,-37.46,;1.5,-35.6,;3.69,-35.6,;10.12,-36.63,;10.12,-38.17,;11.46,-38.93,;12.79,-38.14,;14.13,-38.9,;12.77,-36.59,;11.43,-35.84,)| Show InChI InChI=1S/C14H16BrCl2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)14(17)7-13(2,16)8-14/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-,13?,14?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486964
(CHEMBL2251855)Show SMILES C[C@H](COc1ccccc1F)NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F |r,wU:16.18,wD:14.14,1.0,(25.38,-23.54,;25.39,-25.08,;26.73,-25.83,;28.05,-25.06,;29.39,-25.81,;29.4,-27.35,;30.74,-28.11,;32.07,-27.32,;32.05,-25.77,;30.7,-25.03,;30.68,-23.48,;24.06,-25.86,;22.71,-25.11,;22.7,-23.56,;21.38,-25.89,;20.27,-26.95,;19.21,-25.84,;18.1,-26.92,;17.87,-25.07,;20.32,-24.78,;22.17,-27.21,;22.95,-28.54,;23.71,-27.19,;21.41,-28.55,)| Show InChI InChI=1S/C16H18ClF4NO2/c1-10(7-24-12-6-4-3-5-11(12)18)22-13(23)15(16(19,20)21)8-14(2,17)9-15/h3-6,10H,7-9H2,1-2H3,(H,22,23)/t10-,14-,15+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486968
(CHEMBL2251873)Show SMILES C[C@H](COc1cc(F)ccc1F)NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1 |r,wU:15.15,18.20,wD:1.0,(25.12,-11.31,;25.14,-12.85,;26.48,-13.61,;27.81,-12.82,;29.15,-13.58,;29.16,-15.12,;30.5,-15.87,;30.51,-17.41,;31.82,-15.09,;31.8,-13.54,;30.46,-12.79,;30.44,-11.25,;23.81,-13.64,;22.47,-12.88,;22.45,-11.34,;21.15,-13.66,;21.13,-15.2,;20.06,-14.76,;18.97,-13.68,;17.63,-14.44,;17.87,-12.58,;20.05,-12.58,)| Show InChI InChI=1S/C16H20ClF2NO2/c1-10(7-22-13-6-11(18)4-5-12(13)19)20-14(21)15(2)8-16(3,17)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15-,16+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486965
(CHEMBL2251874)Show SMILES C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Br)cc1 |r,wU:7.8,wD:5.4,1.0,(24.57,-11.74,;24.59,-13.28,;23.26,-14.06,;21.92,-13.31,;21.9,-11.77,;20.59,-14.09,;19.48,-15.16,;18.41,-14.05,;17.31,-15.13,;17.07,-13.27,;19.53,-12.98,;21.68,-15.17,;21.28,-16.66,;23.16,-14.77,;22.77,-16.26,;25.93,-14.04,;25.93,-15.57,;27.28,-16.33,;28.6,-15.54,;29.95,-16.3,;28.58,-14,;27.24,-13.25,)| Show InChI InChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13-,14+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486977
(CHEMBL2251858)Show SMILES C[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C13H13BrCl3NO/c1-8(9-2-4-10(14)5-3-9)18-11(19)12(15)6-13(16,17)7-12/h2-5,8H,6-7H2,1H3,(H,18,19)/t8-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486955
(CHEMBL2251868)Show SMILES CC[C@]1(O)C[C@](C)(C1)C(=O)N[C@H](C)c1ccc(Br)cc1 |r,wU:5.8,2.2,wD:11.12,(36.99,-50.83,;38.3,-51.64,;39.65,-50.87,;38.55,-49.78,;40.73,-49.78,;41.83,-50.86,;41.81,-52.4,;40.74,-51.96,;43.15,-50.08,;43.13,-48.54,;44.49,-50.84,;45.82,-50.05,;45.8,-48.51,;47.16,-50.81,;47.17,-52.35,;48.51,-53.1,;49.83,-52.32,;51.18,-53.07,;49.81,-50.77,;48.47,-50.02,)| Show InChI InChI=1S/C16H22BrNO2/c1-4-16(20)9-15(3,10-16)14(19)18-11(2)12-5-7-13(17)8-6-12/h5-8,11,20H,4,9-10H2,1-3H3,(H,18,19)/t11-,15-,16+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486957
(CHEMBL2251870)Show SMILES C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1cccc2ccccc12 |r,wU:5.4,8.9,wD:1.0,(25.24,-2.35,;25.25,-3.89,;23.93,-4.68,;22.59,-3.92,;22.57,-2.38,;21.26,-4.7,;21.25,-6.24,;20.18,-5.8,;19.08,-4.71,;17.74,-5.48,;17.98,-3.62,;20.17,-3.62,;26.6,-4.65,;26.6,-6.19,;27.94,-6.94,;29.27,-6.16,;29.25,-4.61,;30.57,-3.83,;30.54,-2.29,;29.19,-1.54,;27.88,-2.33,;27.91,-3.86,)| Show InChI InChI=1S/C19H22ClNO/c1-13(21-17(22)18(2)11-19(3,20)12-18)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,21,22)/t13-,18-,19+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486963
(CHEMBL2251859)Show SMILES C[C@@H](NC(=O)C1(C)CC(F)(F)C1)c1ccc(Br)cc1 |r| Show InChI InChI=1S/C14H16BrF2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)13(2)7-14(16,17)8-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486973
(CHEMBL2251866)Show SMILES C[C@@H](NC(=O)[C@]1(C)C[C@@](C)(O)C1)c1ccc(Br)cc1 |r,wU:8.9,wD:5.4,1.0,(11.75,-47.57,;11.77,-49.11,;10.44,-49.9,;9.1,-49.14,;9.08,-47.6,;7.78,-49.92,;7.76,-51.46,;6.69,-51.02,;5.6,-49.94,;4.25,-50.7,;4.5,-48.84,;6.68,-48.84,;13.11,-49.87,;13.12,-51.41,;14.46,-52.16,;15.78,-51.38,;17.13,-52.13,;15.76,-49.83,;14.42,-49.08,)| Show InChI InChI=1S/C15H20BrNO2/c1-10(11-4-6-12(16)7-5-11)17-13(18)14(2)8-15(3,19)9-14/h4-7,10,19H,8-9H2,1-3H3,(H,17,18)/t10-,14-,15-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486970
(CHEMBL2251867)Show SMILES C[C@@H](NC(=O)[C@]1(C)C[C@](O)(C1)C#C)c1ccc(Br)cc1 |r,wU:5.4,8.8,wD:1.0,(29.6,-48.09,;29.62,-49.63,;28.29,-50.42,;26.95,-49.66,;26.93,-48.12,;25.63,-50.44,;25.61,-51.98,;24.53,-49.36,;23.44,-50.45,;22.34,-49.36,;24.54,-51.54,;22.1,-51.22,;20.78,-51.99,;30.96,-50.39,;30.97,-51.93,;32.31,-52.68,;33.63,-51.9,;34.98,-52.65,;33.61,-50.35,;32.27,-49.6,)| Show InChI InChI=1S/C16H18BrNO2/c1-4-16(20)9-15(3,10-16)14(19)18-11(2)12-5-7-13(17)8-6-12/h1,5-8,11,20H,9-10H2,2-3H3,(H,18,19)/t11-,15-,16+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486976
(CHEMBL2251857)Show SMILES C[C@@H](NC(=O)[C@H]1C[C@@](C)(Cl)C1)c1ccc(Br)cc1 |r,wU:5.4,7.8,wD:1.0,(7.79,-27.66,;7.81,-29.2,;6.48,-29.98,;5.14,-29.23,;5.12,-27.69,;3.82,-30.01,;2.73,-31.11,;1.64,-30.02,;.3,-30.78,;.54,-28.92,;2.72,-28.93,;9.15,-29.96,;9.16,-31.49,;10.5,-32.25,;11.82,-31.46,;13.17,-32.22,;11.8,-29.92,;10.46,-29.17,)| Show InChI InChI=1S/C14H17BrClNO/c1-9(10-3-5-12(15)6-4-10)17-13(18)11-7-14(2,16)8-11/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/t9-,11-,14+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486959
(CHEMBL2251865)Show SMILES C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(O)C1)c1ccc(Br)cc1 |r,wU:5.4,8.9,wD:1.0,(40.13,-40.58,;40.15,-42.12,;38.82,-42.91,;37.48,-42.15,;37.47,-40.61,;36.16,-42.93,;36.14,-44.47,;35.07,-44.03,;33.98,-42.94,;32.88,-41.85,;32.64,-43.71,;35.06,-41.85,;41.49,-42.88,;41.5,-44.41,;42.84,-45.17,;44.17,-44.39,;45.51,-45.14,;44.15,-42.84,;42.8,-42.09,)| Show InChI InChI=1S/C15H20BrNO2/c1-10(11-4-6-12(16)7-5-11)17-13(18)14(2)8-15(3,19)9-14/h4-7,10,19H,8-9H2,1-3H3,(H,17,18)/t10-,14-,15+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Scytalone dehydratase
(Magnaporthe grisea) | BDBM50486971
(CHEMBL2251856)Show InChI InChI=1S/C13H16BrNO/c1-9(10-5-7-12(14)8-6-10)15-13(16)11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)/t9-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stine Haskell Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Magnaporthe grisea scytalone dehydratase |
Bioorg Med Chem 8: 897-907 (2000)
Article DOI: 10.1016/s0968-0896(00)00034-1
BindingDB Entry DOI: 10.7270/Q2SX6H4B |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166693
(3-Pyridin-3-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]na...)Show SMILES OC(=O)CC(c1cccnc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C26H26N4O3/c31-25(32)16-24(20-4-1-11-27-17-20)30-13-9-19-15-22(7-8-23(19)30)33-14-10-21-6-5-18-3-2-12-28-26(18)29-21/h1,4-9,11,13,15,17,24H,2-3,10,12,14,16H2,(H,28,29)(H,31,32) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166695
(3-(5-Methoxy-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrah...)Show SMILES COc1cncc(c1)C(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H28N4O4/c1-34-23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)35-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166677
(3-(5-Cyano-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahyd...)Show SMILES OC(=O)CC(c1cncc(c1)C#N)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H25N5O3/c28-15-18-12-21(17-29-16-18)25(14-26(33)34)32-10-7-20-13-23(5-6-24(20)32)35-11-8-22-4-3-19-2-1-9-30-27(19)31-22/h3-7,10,12-13,16-17,25H,1-2,8-9,11,14H2,(H,30,31)(H,33,34) | PDB
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| n/a | n/a | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166688
(3-(6-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,...)Show SMILES CS(=O)(=O)c1ccc(cn1)C(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H28N4O5S/c1-37(34,35)25-9-5-20(17-29-25)24(16-26(32)33)31-13-10-19-15-22(7-8-23(19)31)36-14-11-21-6-4-18-3-2-12-28-27(18)30-21/h4-10,13,15,17,24H,2-3,11-12,14,16H2,1H3,(H,28,30)(H,32,33) | PDB
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| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166683
(3-Quinolin-3-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]n...)Show SMILES OC(=O)CC(c1cnc2ccccc2c1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C30H28N4O3/c35-29(36)18-28(23-16-21-4-1-2-6-26(21)32-19-23)34-14-11-22-17-25(9-10-27(22)34)37-15-12-24-8-7-20-5-3-13-31-30(20)33-24/h1-2,4,6-11,14,16-17,19,28H,3,5,12-13,15,18H2,(H,31,33)(H,35,36) | PDB
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| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166678
(3-Benzo[1,3]dioxol-5-yl-3-{5-[2-(5,6,7,8-tetrahydr...)Show SMILES OC(=O)CC(c1ccc2OCOc2c1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C28H27N3O5/c32-27(33)16-24(19-4-8-25-26(15-19)36-17-35-25)31-12-9-20-14-22(6-7-23(20)31)34-13-10-21-5-3-18-2-1-11-29-28(18)30-21/h3-9,12,14-15,24H,1-2,10-11,13,16-17H2,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166669
(3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,...)Show SMILES CS(=O)(=O)c1cncc(c1)C(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H28N4O5S/c1-37(34,35)23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)36-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 0.460 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166675
(3-(3-Chloro-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1...)Show SMILES OC(=O)CC(c1cccc(Cl)c1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H26ClN3O3/c28-21-5-1-3-19(15-21)25(17-26(32)33)31-13-10-20-16-23(8-9-24(20)31)34-14-11-22-7-6-18-4-2-12-29-27(18)30-22/h1,3,5-10,13,15-16,25H,2,4,11-12,14,17H2,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166668
(3-(4-Fluoro-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1...)Show SMILES OC(=O)CC(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H26FN3O3/c28-21-6-3-18(4-7-21)25(17-26(32)33)31-14-11-20-16-23(9-10-24(20)31)34-15-12-22-8-5-19-2-1-13-29-27(19)30-22/h3-11,14,16,25H,1-2,12-13,15,17H2,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166680
(3-(4-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[...)Show SMILES COc1ccc(cc1)C(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C28H29N3O4/c1-34-23-8-5-19(6-9-23)26(18-27(32)33)31-15-12-21-17-24(10-11-25(21)31)35-16-13-22-7-4-20-3-2-14-29-28(20)30-22/h4-12,15,17,26H,2-3,13-14,16,18H2,1H3,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166682
(3-(3-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[...)Show SMILES COc1cccc(c1)C(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C28H29N3O4/c1-34-23-6-2-4-20(16-23)26(18-27(32)33)31-14-11-21-17-24(9-10-25(21)31)35-15-12-22-8-7-19-5-3-13-29-28(19)30-22/h2,4,6-11,14,16-17,26H,3,5,12-13,15,18H2,1H3,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166665
(3-Pyridin-4-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]na...)Show SMILES OC(=O)CC(c1ccncc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C26H26N4O3/c31-25(32)17-24(18-7-12-27-13-8-18)30-14-9-20-16-22(5-6-23(20)30)33-15-10-21-4-3-19-2-1-11-28-26(19)29-21/h3-9,12-14,16,24H,1-2,10-11,15,17H2,(H,28,29)(H,31,32) | PDB
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| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166691
(3-Phenyl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)Show SMILES OC(=O)CC(c1ccccc1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C27H27N3O3/c31-26(32)18-25(19-5-2-1-3-6-19)30-15-12-21-17-23(10-11-24(21)30)33-16-13-22-9-8-20-7-4-14-28-27(20)29-22/h1-3,5-6,8-12,15,17,25H,4,7,13-14,16,18H2,(H,28,29)(H,31,32) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166692
(3-(2-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[...)Show SMILES COc1ccccc1C(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C28H29N3O4/c1-34-26-7-3-2-6-23(26)25(18-27(32)33)31-15-12-20-17-22(10-11-24(20)31)35-16-13-21-9-8-19-5-4-14-29-28(19)30-21/h2-3,6-12,15,17,25H,4-5,13-14,16,18H2,1H3,(H,29,30)(H,32,33) | PDB
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166673
(3-Pyridin-2-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]na...)Show SMILES OC(=O)CC(c1ccccn1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C26H26N4O3/c31-25(32)17-24(22-5-1-2-12-27-22)30-14-10-19-16-21(8-9-23(19)30)33-15-11-20-7-6-18-4-3-13-28-26(18)29-20/h1-2,5-10,12,14,16,24H,3-4,11,13,15,17H2,(H,28,29)(H,31,32) | PDB
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-5
(Homo sapiens (Human)) | BDBM50161784
(3-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-p...)Show InChI InChI=1S/C19H21N3O3/c23-19(24)8-12-22-11-7-15-14-16(5-6-17(15)22)25-13-3-10-21-18-4-1-2-9-20-18/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,20,21)(H,23,24) | PDB
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| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson and Johnson Pharmaceutical Research & Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of human alphaV-beta5 integrin binding in ELISA |
J Med Chem 48: 926-34 (2005)
Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166674
(3-{5-[2-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl...)Show SMILES CCCC(CC(O)=O)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C24H29N3O3/c1-2-4-20(16-23(28)29)27-13-10-18-15-21(8-9-22(18)27)30-14-11-19-7-6-17-5-3-12-25-24(17)26-19/h6-10,13,15,20H,2-5,11-12,14,16H2,1H3,(H,25,26)(H,28,29) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166672
(3-{5-[2-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl...)Show InChI InChI=1S/C21H23N3O3/c25-20(26)8-12-24-11-7-16-14-18(5-6-19(16)24)27-13-9-17-4-3-15-2-1-10-22-21(15)23-17/h3-7,11,14H,1-2,8-10,12-13H2,(H,22,23)(H,25,26) | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166687
(3-Benzo[1,3]dioxol-5-yl-3-{5-[2-(3,4-dihydro-2H-py...)Show SMILES OC(=O)CC(c1ccc2OCOc2c1)n1ccc2cc(OCCc3ccc4OCCNc4n3)ccc12 Show InChI InChI=1S/C27H25N3O6/c31-26(32)15-22(17-1-5-23-25(14-17)36-16-35-23)30-10-7-18-13-20(3-4-21(18)30)33-11-8-19-2-6-24-27(29-19)28-9-12-34-24/h1-7,10,13-14,22H,8-9,11-12,15-16H2,(H,28,29)(H,31,32) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166679
(3-{5-[3-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl...)Show SMILES CCCC(CC(O)=O)n1ccc2cc(CCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C25H31N3O2/c1-2-5-22(17-24(29)30)28-15-13-20-16-18(9-12-23(20)28)6-3-8-21-11-10-19-7-4-14-26-25(19)27-21/h9-13,15-16,22H,2-8,14,17H2,1H3,(H,26,27)(H,29,30) | PDB
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PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50161783
(3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol...)Show InChI InChI=1S/C19H21N3O3/c1-20-18-4-2-3-15(21-18)9-12-25-16-5-6-17-14(13-16)7-10-22(17)11-8-19(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,23,24) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166686
(3-Naphthalen-1-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8...)Show SMILES OC(=O)CC(c1cccc2ccccc12)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C31H29N3O3/c35-30(36)20-29(27-9-3-6-21-5-1-2-8-26(21)27)34-17-14-23-19-25(12-13-28(23)34)37-18-15-24-11-10-22-7-4-16-32-31(22)33-24/h1-3,5-6,8-14,17,19,29H,4,7,15-16,18,20H2,(H,32,33)(H,35,36) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50166666
(3-Naphthalen-2-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8...)Show SMILES OC(=O)CC(c1ccc2ccccc2c1)n1ccc2cc(OCCc3ccc4CCCNc4n3)ccc12 Show InChI InChI=1S/C31H29N3O3/c35-30(36)20-29(24-8-7-21-4-1-2-5-23(21)18-24)34-16-13-25-19-27(11-12-28(25)34)37-17-14-26-10-9-22-6-3-15-32-31(22)33-26/h1-2,4-5,7-13,16,18-19,29H,3,6,14-15,17,20H2,(H,32,33)(H,35,36) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against alphaV-beta3 integrin |
Bioorg Med Chem Lett 15: 2679-84 (2005)
Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40 |
More data for this
Ligand-Target Pair | |
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