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Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'harwood' and Initial = 'c'   
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))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60 -52.2n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5 -51.1n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16777
PNG
(Substrate-based BACE-1 inhibitor, 16 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H60N6O8/c1-20(2)16-25(27(43)17-23(7)31(45)41-29(21(3)4)33(47)38-19-24-14-12-11-13-15-24)39-32(46)26(18-28(37)44)40-34(48)30(22(5)6)42-35(49)50-36(8,9)10/h11-15,20-23,25-27,29-30,43H,16-19H2,1-10H3,(H2,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t23-,25+,26+,27+,29+,30+/m1/s1
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5.90 -48.9n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16781
PNG
(Substrate-based BACE-1 inhibitor, 23 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O9S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-52(11,49)50)39-35(47)31(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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8 -48.1n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16779
PNG
(Substrate-based BACE-1 inhibitor, 18 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H61N5O9S/c1-21(2)17-26(28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25)38-32(44)27(20-51(11,48)49)39-34(46)30(23(5)6)41-35(47)50-36(8,9)10/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24-,26+,27+,28+,29+,30+/m1/s1
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9.40 -47.7n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16772
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27+,30+/m1/s1
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36 -44.2n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16778
PNG
(Substrate-based BACE-1 inhibitor, 17 | tert-butyl ...)
Show SMILES CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H61N5O7S/c1-21(2)17-26(38-32(44)27(20-49-11)39-34(46)30(23(5)6)41-35(47)48-36(8,9)10)28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24-,26+,27+,28+,29+,30+/m1/s1
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50.1 -43.3n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16776
PNG
(Substrate-based BACE-1 inhibitor, 15 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H56N6O8/c1-19(2)15-24(26(41)16-21(5)29(43)37-22(6)30(44)36-18-23-13-11-10-12-14-23)38-31(45)25(17-27(35)42)39-32(46)28(20(3)4)40-33(47)48-34(7,8)9/h10-14,19-22,24-26,28,41H,15-18H2,1-9H3,(H2,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)(H,40,47)/t21-,22+,24+,25+,26+,28+/m1/s1
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61.4 -42.8n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16775
PNG
(CHEMBL273916 | Substrate-based BACE-1 inhibitor, 1...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C31H52N4O8S/c1-19(2)15-23(33-28(38)24(18-44(9,41)42)34-30(40)43-31(6,7)8)25(36)16-21(5)27(37)35-26(20(3)4)29(39)32-17-22-13-11-10-12-14-22/h10-14,19-21,23-26,36H,15-18H2,1-9H3,(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t21-,23+,24+,25+,26+/m1/s1
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1.13E+3 -35.3n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16774
PNG
(Substrate-based BACE-1 inhibitor, 13 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C31H51N5O7/c1-18(2)14-22(34-28(40)23(16-25(32)38)35-30(42)43-31(6,7)8)24(37)15-20(5)27(39)36-26(19(3)4)29(41)33-17-21-12-10-9-11-13-21/h9-13,18-20,22-24,26,37H,14-17H2,1-8H3,(H2,32,38)(H,33,41)(H,34,40)(H,35,42)(H,36,39)/t20-,22+,23+,24+,26+/m1/s1
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3.13E+3 -32.7n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16780
PNG
(Substrate-based BACE-1 inhibitor, 19 | tert-butyl ...)
Show SMILES CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22-,24+,25+,26+,27+/m1/s1
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5.81E+3 -31.1n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16782
PNG
(Substrate-based BACE-1 inhibitor, 24 | tert-butyl ...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C40H69N5O7S/c1-24(2)20-29(35(47)44-33(26(5)6)37(49)41-23-28-16-14-13-15-17-28)22-32(46)31(21-25(3)4)43-36(48)30(18-19-53-12)42-38(50)34(27(7)8)45-39(51)52-40(9,10)11/h13-17,24-27,29-34,46H,18-23H2,1-12H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t29-,30+,31+,32+,33+,34+/m1/s1
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1.05E+4 -29.6n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16773
PNG
(Substrate-based BACE-1 inhibitor, 12 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C29H47N5O7/c1-17(2)13-21(33-27(39)22(15-24(30)36)34-28(40)41-29(5,6)7)23(35)14-18(3)25(37)32-19(4)26(38)31-16-20-11-9-8-10-12-20/h8-12,17-19,21-23,35H,13-16H2,1-7H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)(H,34,40)/t18-,19+,21+,22+,23+/m1/s1
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2.24E+4 -27.6n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50418088
PNG
(7-ETHYL-10-HYDROXY-CAMPTOTHECIN)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O)cc12 |r|
Show InChI InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
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n/an/a 176n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: drug resistance(Imatinib mesylate) in BCRP-expressing SaoS2 cells


Cancer Res 64: 2333-7 (2004)


BindingDB Entry DOI: 10.7270/Q2ZK5HZT
More data for this
Ligand-Target Pair