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Compile Data Set for Download or QSAR

Found 1383 hits with Last Name = 'romero' and Initial = 'k'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM228440
PNG
(US9556135, 25)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:30|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229582
PNG
(US9556135, 174)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(F)C(N)=N1)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F |r,c:10|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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US Patent
n/an/a 0.330n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230011
PNG
(US9556135, 178)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(F)C(N)=N1)c1cc(Nc2ncc(F)c3cc(Cl)cnc23)ccc1F |r,c:10|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.380n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228441
PNG
(US9556135, 26)
Show SMILES CC#CCOc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:33|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228479
PNG
(US9556135, 205)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)C2(CC2)S(=O)(=O)[C@H]1F |r,t:22|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 0.440n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230020
PNG
(US9556135, 203)
Show SMILES Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)C2(CC2)S(=O)(=O)[C@H]1F |r,t:25|
PDB
MMDB

KEGG

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US Patent
n/an/a 0.480n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229989
PNG
(US9556135, 156)
Show SMILES CC1(C)C(N)=N[C@@](CF)(CS1(=O)=O)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F |r,c:4|
PDB
MMDB

KEGG

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US Patent
n/an/a 0.5n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228404
PNG
(US9556135, 48)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 0.540n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230028
PNG
(US9556135, 216)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(CF)CS(=O)(=O)C2(CC2)C(N)=N1 |r,c:32|
PDB
MMDB

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n/an/a 0.540n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229992
PNG
(US9556135, 159)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(CF)CS(=O)(=O)C(C)(C)C(N)=N3)ncc(F)c2c1 |r,c:27|
PDB
MMDB

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UniChem
US Patent
n/an/a 0.550n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228414
PNG
(US9556135, 49)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2ncc(F)c3cc(Cl)cnc23)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.560n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229990
PNG
(US9556135, 157)
Show SMILES CC1(C)C(N)=N[C@@](CF)(CS1(=O)=O)c1cc(Nc2ncc(F)c3cc(cnc23)[N+]#[C-])ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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US Patent
n/an/a 0.560n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228473
PNG
(US9556135, 195)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2C=C)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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US Patent
n/an/a 0.590n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228399
PNG
(US9556135, 45)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.590n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228439
PNG
(US9556135, 24)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228868
PNG
(US9556135, 144)
Show SMILES Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:33|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230018
PNG
(US9556135, 201)
Show SMILES C[C@@]1(N=C(N)C2(CC2)S(=O)(=O)[C@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.620n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230001
PNG
(US9556135, 192)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2ncc(Cl)c3cc(Cl)cnc23)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229056
PNG
(US9556135, 122)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCC2)C(N)=N1)C#N |r,c:31|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.760n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230025
PNG
(US9556135, 193)
Show SMILES CC1(C)C(N)=N[C@@](CF)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 0.760n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230012
PNG
(US9556135, 179)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(F)C(N)=N1)c1cc(Nc2ncc(F)c3cc(cnc23)C#N)ccc1F |r,c:10|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230000
PNG
(US9556135, 188)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2ncc(Br)c3cc(Cl)cnc23)ccc1F |r,c:4|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.830n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012660
PNG
(CHEMBL3261078 | US9273042, 5 | US9556135, 19)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:4|
Show InChI InChI=1S/C19H20ClFN4O3S/c1-18(2)17(22)25-19(3,10-29(18,27)28)13-8-12(5-6-14(13)21)24-16(26)15-7-4-11(20)9-23-15/h4-9H,10H2,1-3H3,(H2,22,25)(H,24,26)/t19-/m0/s1
PDB
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n/an/a 0.850n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228478
PNG
(US9556135, 204)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)C2(CC2)S(=O)(=O)[C@@H]1F |r,t:22|
PDB
MMDB

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US Patent
n/an/a 0.870n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229508
PNG
(US9556135, 168)
Show SMILES CC1(C)C(N)=N[C@@](C)([C@@H](F)S1(=O)=O)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F |r,c:4|
PDB
MMDB

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n/an/a 0.920n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230022
PNG
(US9556135, 207)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)C2(CC2)S(=O)(=O)[C@H]1F)C(F)F |r,t:21|
PDB
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n/an/a 0.920n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396268
PNG
(CHEMBL2172321)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47,-56.52,;45.5,-56.2,;45.02,-54.74,;44.47,-57.34,;42.96,-57.03,;41.94,-58.17,;42.49,-55.56,;40.98,-55.25,;40.5,-53.79,;41.53,-52.64,;43.03,-52.95,;43.51,-54.42,;41.05,-51.18,;41.95,-49.92,;43.49,-49.91,;44.25,-48.58,;43.48,-47.25,;45.79,-48.56,;46.57,-49.89,;48.1,-49.89,;48.87,-48.55,;48.08,-47.21,;46.55,-47.23,;48.83,-45.88,;49.59,-44.54,;41.03,-48.67,;39.56,-49.16,;38.23,-48.4,;36.9,-49.17,;36.9,-50.71,;35.56,-51.48,;34.23,-50.71,;34.24,-49.17,;32.91,-48.4,;31.57,-49.16,;31.57,-50.7,;32.9,-51.48,;30.24,-48.38,;29.46,-47.05,;31.01,-47.04,;28.91,-49.15,;38.23,-51.48,;39.57,-50.71,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)25-9-11-28(12-10-25)40-30-19-24(21-39-16-14-27(15-17-39)34(3,4)43)8-13-29(30)37-33(40)38-32(42)26-7-5-6-23(18-26)20-35/h5-8,13,18-19,22,25,27-28,43H,9-12,14-17,21H2,1-4H3,(H,36,41)(H,37,38,42)/t25-,28+
PDB

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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228963
PNG
(US9556135, 125)
Show SMILES C[C@]1(CS(=O)(=O)[C@@]2(C[C@H](F)C2)C(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,wU:6.10,wD:1.0,8.8,c:13,(6,-2.63,;4.67,-1.86,;6,-1.09,;6,.45,;7.34,1.22,;7.34,-.32,;4.67,1.22,;3.58,2.31,;4.67,3.4,;4.67,4.94,;5.76,2.31,;3.33,.45,;2,1.22,;3.33,-1.09,;3.33,-2.63,;2,-1.86,;.67,-2.63,;-.67,-1.86,;-2,-2.63,;-2,-4.17,;-3.33,-1.86,;-4.67,-2.63,;-6,-1.86,;-6,-.32,;-7.34,.45,;-4.67,.45,;-3.33,-.32,;.67,-4.17,;2,-4.94,;3.33,-4.17,;4.67,-4.94,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396264
PNG
(CHEMBL2172304)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(C#N)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47.28,-30.24,;45.77,-29.92,;45.3,-28.46,;44.75,-31.07,;43.24,-30.75,;42.21,-31.9,;42.76,-29.29,;41.25,-28.97,;40.78,-27.52,;41.81,-26.37,;43.31,-26.67,;43.79,-28.14,;41.32,-24.91,;42.23,-23.65,;43.77,-23.64,;44.53,-22.3,;43.75,-20.97,;46.06,-22.29,;46.84,-23.62,;48.38,-23.61,;49.14,-22.27,;50.68,-22.26,;52.22,-22.25,;48.36,-20.94,;49.11,-19.6,;46.82,-20.96,;41.31,-22.4,;39.84,-22.89,;38.5,-22.12,;37.17,-22.9,;37.17,-24.44,;35.84,-25.21,;34.51,-24.44,;34.51,-22.9,;33.19,-22.13,;31.85,-22.89,;31.85,-24.43,;33.18,-25.21,;30.51,-22.11,;29.74,-20.77,;31.28,-20.77,;29.18,-22.88,;38.51,-25.21,;39.85,-24.44,)|
Show InChI InChI=1S/C34H43FN6O3/c1-21(2)37-31(42)23-8-10-27(11-9-23)41-30-17-22(20-40-15-13-26(14-16-40)34(3,4)44)5-12-29(30)38-33(41)39-32(43)24-6-7-25(19-36)28(35)18-24/h5-7,12,17-18,21,23,26-27,44H,8-11,13-16,20H2,1-4H3,(H,37,42)(H,38,39,43)/t23-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396273
PNG
(CHEMBL2172316)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccncc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.65,-27.95,;19.15,-27.63,;18.67,-26.17,;18.12,-28.78,;16.61,-28.46,;15.59,-29.61,;16.13,-27,;14.63,-26.68,;14.15,-25.22,;15.18,-24.08,;16.68,-24.38,;17.16,-25.85,;14.7,-22.62,;15.6,-21.36,;17.14,-21.35,;17.9,-20.01,;17.12,-18.68,;19.44,-20,;20.22,-21.33,;21.75,-21.32,;22.52,-19.98,;21.73,-18.65,;20.2,-18.66,;14.68,-20.11,;13.21,-20.6,;11.88,-19.83,;10.55,-20.6,;10.55,-22.15,;9.21,-22.91,;7.88,-22.14,;7.89,-20.61,;6.56,-19.83,;5.22,-20.6,;5.22,-22.14,;6.55,-22.92,;3.89,-19.82,;3.11,-18.48,;4.66,-18.48,;2.56,-20.58,;11.88,-22.92,;13.22,-22.15,)|
Show InChI InChI=1S/C32H44N6O3/c1-21(2)34-29(39)23-6-8-26(9-7-23)38-28-19-22(20-37-17-13-25(14-18-37)32(3,4)41)5-10-27(28)35-31(38)36-30(40)24-11-15-33-16-12-24/h5,10-12,15-16,19,21,23,25-26,41H,6-9,13-14,17-18,20H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,26+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396272
PNG
(CHEMBL2172317)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(cc2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.43,-29.21,;43.93,-28.89,;43.45,-27.43,;42.9,-30.04,;41.39,-29.72,;40.37,-30.87,;40.91,-28.26,;39.41,-27.94,;38.93,-26.48,;39.96,-25.34,;41.46,-25.64,;41.94,-27.11,;39.48,-23.88,;40.38,-22.62,;41.92,-22.61,;42.68,-21.27,;41.9,-19.94,;44.22,-21.26,;45,-22.59,;46.53,-22.58,;47.3,-21.24,;46.51,-19.91,;44.98,-19.92,;48.83,-21.23,;50.37,-21.21,;39.46,-21.37,;37.99,-21.86,;36.65,-21.09,;35.33,-21.86,;35.32,-23.41,;33.99,-24.18,;32.66,-23.4,;32.67,-21.87,;31.34,-21.1,;30,-21.86,;30,-23.4,;31.33,-24.18,;28.67,-21.08,;27.89,-19.74,;29.44,-19.74,;27.34,-21.85,;36.66,-24.18,;38,-23.41,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)26-10-12-28(13-11-26)40-30-19-24(21-39-17-15-27(16-18-39)34(3,4)43)7-14-29(30)37-33(40)38-32(42)25-8-5-23(20-35)6-9-25/h5-9,14,19,22,26-28,43H,10-13,15-18,21H2,1-4H3,(H,36,41)(H,37,38,42)/t26-,28+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396260
PNG
(CHEMBL2172324)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(52,-15.71,;50.49,-15.39,;50.01,-13.93,;48.51,-13.61,;47.48,-14.76,;48.03,-12.15,;46.52,-11.83,;46.04,-10.37,;47.07,-9.22,;48.58,-9.53,;49.06,-11,;46.59,-7.76,;47.49,-6.5,;49.03,-6.49,;49.8,-5.15,;49.02,-3.83,;51.34,-5.15,;52.11,-6.47,;53.65,-6.47,;54.41,-5.13,;53.63,-3.79,;52.09,-3.81,;46.58,-5.25,;45.1,-5.74,;43.77,-4.98,;42.44,-5.75,;42.44,-7.29,;41.1,-8.06,;39.77,-7.29,;39.77,-5.75,;38.44,-4.98,;37.11,-5.74,;37.1,-7.28,;38.43,-8.06,;43.77,-8.06,;45.11,-7.29,)|
Show InChI InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)/t23-,24+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Angiopoietin-1 receptor


(Homo sapiens (Human))
BDBM50266148
PNG
(CHEMBL465793 | N-(4-(3-(2-(methylamino)pyrimidin-4...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C27H21N7O/c1-28-26-30-16-14-21(31-26)19-9-6-15-29-25(19)35-24-13-12-20(17-7-2-3-8-18(17)24)32-27-33-22-10-4-5-11-23(22)34-27/h2-16H,1H3,(H,28,30,31)(H2,32,33,34)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tie2 (unknown origin)


Bioorg Med Chem Lett 19: 424-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.056
BindingDB Entry DOI: 10.7270/Q29P31HK
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396240
PNG
(CHEMBL2172311)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CNCC(C)(C)O)cc12 |r,wU:9.12,6.5,(47.16,-41.31,;45.65,-40.99,;45.17,-39.52,;44.62,-42.13,;43.12,-41.82,;42.09,-42.96,;42.64,-40.35,;41.13,-40.03,;40.65,-38.58,;41.68,-37.43,;43.19,-37.74,;43.67,-39.2,;41.2,-35.97,;42.1,-34.71,;43.64,-34.7,;44.41,-33.36,;43.63,-32.03,;45.95,-33.35,;46.72,-34.68,;48.26,-34.67,;49.02,-33.33,;50.56,-33.32,;48.24,-32,;46.7,-32.02,;41.19,-33.46,;39.71,-33.95,;38.38,-33.19,;37.05,-33.96,;37.05,-35.5,;35.71,-36.27,;34.38,-35.5,;33.05,-36.27,;31.71,-35.5,;30.93,-34.16,;32.48,-34.15,;30.38,-36.27,;38.38,-36.27,;39.72,-35.5,)|
Show InChI InChI=1S/C29H38FN5O3/c1-18(2)32-26(36)21-8-12-23(13-9-21)35-25-15-19(16-31-17-29(3,4)38)5-14-24(25)33-28(35)34-27(37)20-6-10-22(30)11-7-20/h5-7,10-11,14-15,18,21,23,31,38H,8-9,12-13,16-17H2,1-4H3,(H,32,36)(H,33,34,37)/t21-,23+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228443
PNG
(US9556135, 38)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,c:4|
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Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396274
PNG
(CHEMBL2172314)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.43,-12.62,;18.92,-12.3,;18.44,-10.84,;17.89,-13.45,;16.39,-13.13,;15.36,-14.28,;15.91,-11.67,;14.4,-11.35,;13.92,-9.89,;14.96,-8.75,;16.46,-9.05,;16.94,-10.52,;14.47,-7.29,;15.38,-6.03,;16.91,-6.02,;17.68,-4.68,;16.9,-3.35,;19.21,-4.67,;19.97,-3.33,;21.51,-3.32,;22.29,-4.65,;21.53,-5.99,;22.3,-7.32,;19.99,-6,;14.46,-4.78,;12.98,-5.26,;11.65,-4.5,;10.32,-5.27,;10.32,-6.81,;8.99,-7.58,;7.65,-6.81,;7.66,-5.27,;6.34,-4.5,;5,-5.27,;4.99,-6.81,;6.33,-7.59,;3.66,-4.49,;2.88,-3.15,;4.43,-3.14,;2.33,-5.25,;11.65,-7.59,;12.99,-6.81,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)23-9-11-27(12-10-23)39-29-18-22(20-38-16-14-25(15-17-38)33(3,4)42)8-13-28(29)36-32(39)37-31(41)24-6-5-7-26(34)19-24/h5-8,13,18-19,21,23,25,27,42H,9-12,14-17,20H2,1-4H3,(H,35,40)(H,36,37,41)/t23-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396263
PNG
(CHEMBL2172315)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.25,-13.26,;43.74,-12.95,;43.27,-11.48,;42.72,-14.09,;41.21,-13.77,;40.18,-14.92,;40.73,-12.31,;39.23,-11.99,;38.75,-10.54,;39.78,-9.39,;41.28,-9.69,;41.76,-11.16,;39.29,-7.93,;40.2,-6.67,;41.74,-6.66,;42.5,-5.32,;41.72,-4,;44.04,-5.31,;44.81,-6.64,;46.35,-6.63,;47.13,-7.96,;47.11,-5.3,;46.33,-3.96,;47.08,-2.62,;44.79,-3.98,;39.28,-5.42,;37.81,-5.91,;36.47,-5.15,;35.14,-5.92,;35.14,-7.46,;33.81,-8.23,;32.48,-7.46,;32.49,-5.92,;31.16,-5.15,;29.82,-5.91,;29.82,-7.45,;31.15,-8.23,;28.48,-5.13,;27.71,-3.79,;29.25,-3.79,;27.16,-5.9,;36.48,-8.23,;37.82,-7.46,)|
Show InChI InChI=1S/C33H43F2N5O3/c1-20(2)36-30(41)22-6-8-27(9-7-22)40-29-15-21(19-39-13-11-24(12-14-39)33(3,4)43)5-10-28(29)37-32(40)38-31(42)23-16-25(34)18-26(35)17-23/h5,10,15-18,20,22,24,27,43H,6-9,11-14,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229982
PNG
(US9556135, 180)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(F)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ccc1F |r,c:10|
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Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228463
PNG
(US9556135, 116)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCC2)C(N)=N1)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F |r,c:12|
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Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396248
PNG
(CHEMBL2172335)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CN)CC3)cc12 |r,wU:9.12,6.5,(45.43,-40.21,;43.92,-39.89,;43.44,-38.43,;42.89,-41.04,;41.38,-40.72,;40.36,-41.87,;40.9,-39.26,;39.4,-38.94,;38.92,-37.48,;39.95,-36.34,;41.45,-36.64,;41.93,-38.11,;39.47,-34.87,;40.37,-33.61,;41.91,-33.61,;42.67,-32.27,;41.89,-30.94,;44.21,-32.26,;44.99,-33.59,;46.52,-33.58,;47.29,-32.24,;48.83,-32.23,;46.5,-30.91,;44.97,-30.92,;39.45,-32.37,;37.98,-32.85,;36.64,-32.09,;35.31,-32.86,;35.31,-34.4,;33.98,-35.17,;32.65,-34.4,;32.65,-32.86,;31.33,-32.09,;29.99,-32.85,;28.66,-32.08,;28.67,-30.54,;29.99,-34.4,;31.32,-35.18,;36.65,-35.17,;37.99,-34.4,)|
Show InChI InChI=1S/C31H41FN6O2/c1-20(2)34-29(39)24-6-10-26(11-7-24)38-28-17-22(19-37-15-13-21(18-33)14-16-37)3-12-27(28)35-31(38)36-30(40)23-4-8-25(32)9-5-23/h3-5,8-9,12,17,20-21,24,26H,6-7,10-11,13-16,18-19,33H2,1-2H3,(H,34,39)(H,35,36,40)/t24-,26+
PDB

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n/an/a 1.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230029
PNG
(US9556135, 217)
Show SMILES Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(CF)CS(=O)(=O)C2(CC2)C(N)=N1 |r,c:35|
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n/an/a 1.20n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228869
PNG
(US9556135, 120)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC(F)(F)C2)C(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:14|
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n/an/a 1.30n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230017
PNG
(US9556135, 200)
Show SMILES C[C@@]1(N=C(N)C2(CC2)S(=O)(=O)[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
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Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230002
PNG
(US9556135, 190)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2ncc(C#C)c3cc(Cl)cnc23)ccc1F |r,c:4|
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n/an/a 1.30n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM229566
PNG
(US9556135, 162)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2nncc3cc(Br)cnc23)ccc1F |r,c:4|
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Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228415
PNG
(US9556135, 69 | US9556135, 70)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Cl)cnc23)cc(F)c1F |r,c:4|
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n/an/a 1.40n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396245
PNG
(CHEMBL2172306)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(N)=O)cc12 |r,wU:9.12,6.5,(21.16,-11.25,;19.65,-10.94,;19.17,-9.47,;18.62,-12.08,;17.12,-11.77,;16.09,-12.91,;16.64,-10.3,;15.13,-9.98,;14.65,-8.53,;15.68,-7.38,;17.19,-7.68,;17.67,-9.15,;15.2,-5.92,;16.1,-4.66,;17.64,-4.65,;18.41,-3.31,;17.63,-1.98,;19.95,-3.3,;20.72,-4.63,;22.26,-4.62,;23.02,-3.28,;24.56,-3.27,;22.24,-1.95,;20.7,-1.96,;15.19,-3.41,;13.71,-3.9,;12.38,-3.13,;11.05,-3.9,;11.05,-5.45,;9.71,-6.22,;8.38,-5.45,;8.38,-3.91,;7.05,-3.14,;5.72,-3.9,;5.71,-5.44,;7.04,-6.22,;4.38,-3.12,;4.39,-1.58,;3.04,-3.89,;12.38,-6.22,;13.72,-5.45,)|
Show InChI InChI=1S/C31H39FN6O3/c1-19(2)34-29(40)23-6-10-25(11-7-23)38-27-17-20(18-37-15-13-21(14-16-37)28(33)39)3-12-26(27)35-31(38)36-30(41)22-4-8-24(32)9-5-22/h3-5,8-9,12,17,19,21,23,25H,6-7,10-11,13-16,18H2,1-2H3,(H2,33,39)(H,34,40)(H,35,36,41)/t23-,25+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228476
PNG
(US9556135, 197)
Show SMILES CCc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(CF)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:32|
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n/an/a 1.46n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228437
PNG
(US9556135, 22)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:30|
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n/an/a 1.5n/an/an/an/an/an/a



Amgen, Inc.

US Patent




US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
More data for this
Ligand-Target Pair
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