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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 506.4
BDBM261686
Wt: 489.3
BDBM261689
Wt: 520.4
BDBM261711

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 13 hits in this display   
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
ALK tyrosine kinase receptor (F1174L)


(Homo sapiens (Human))
BDBM261689
PNG
(US9708295, 30)
Show SMILES COc1cc(cnc1C1=CCNCC1)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
Show InChI InChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
2.60n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (F1174L)


(Homo sapiens (Human))
BDBM261711
PNG
(US9708295, 53)
Show SMILES CCOc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
3.10n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (R1275Q)


(Homo sapiens (Human))
BDBM261689
PNG
(US9708295, 30)
Show SMILES COc1cc(cnc1C1=CCNCC1)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
Show InChI InChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
3.20n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (R1275Q)


(Homo sapiens (Human))
BDBM261711
PNG
(US9708295, 53)
Show SMILES CCOc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
4.40n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM261689
PNG
(US9708295, 30)
Show SMILES COc1cc(cnc1C1=CCNCC1)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
Show InChI InChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
18.8n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM261711
PNG
(US9708295, 53)
Show SMILES CCOc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
32.1n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM261686
PNG
(US9708295, 27)
Show SMILES COc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
35.1n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (G1269S)


(Homo sapiens (Human))
BDBM261686
PNG
(US9708295, 27)
Show SMILES COc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
61.3n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (G1269S)


(Homo sapiens (Human))
BDBM261689
PNG
(US9708295, 30)
Show SMILES COc1cc(cnc1C1=CCNCC1)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
Show InChI InChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
93.3n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (G1269S)


(Homo sapiens (Human))
BDBM261711
PNG
(US9708295, 53)
Show SMILES CCOc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
115n/an/an/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM261686
PNG
(US9708295, 27)
Show SMILES COc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 1.96n/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The following method was used to determine ALK kinase inhibitory activity of the compounds of the present invention. The inhibitory activity is indic...


US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM261689
PNG
(US9708295, 30)
Show SMILES COc1cc(cnc1C1=CCNCC1)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
Show InChI InChI=1S/C24H23Cl2FN4O2/c1-13(21-17(25)3-4-18(27)22(21)26)33-20-10-16(12-31-24(20)28)15-9-19(32-2)23(30-11-15)14-5-7-29-8-6-14/h3-5,9-13,29H,6-8H2,1-2H3,(H2,28,31)/t13-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 9.80n/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The following method was used to determine ALK kinase inhibitory activity of the compounds of the present invention. The inhibitory activity is indic...


US Patent US9708295 (2017)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM261711
PNG
(US9708295, 53)
Show SMILES CCOc1cc(ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCNC[C@@H]1C
Show InChI InChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 13.9n/an/an/an/an/an/a



CHIA TAI TIANQING PHARMACEUTICAL GROUP CO., LTD.; Centaurus Biopharma Co., Ltd.; LIANYUNGANG RUNZHONG PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The following method was used to determine ALK kinase inhibitory activity of the compounds of the present invention. The inhibitory activity is indic...


US Patent US9708295 (2017)

More data for this
Ligand-Target Pair