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Compile Data Set for Download or QSAR

Found 303 hits with Last Name = 'bohacek' and Initial = 'rs'   
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
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006111
PNG
((ZFPLA) 2-[2-(2-Benzyloxycarbonylamino-3-phenyl-pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C26H34N3O9P/c1-17(2)14-21(23(30)27-18(3)25(32)33)28-24(31)22(15-19-10-6-4-7-11-19)29(39(35,36)37)26(34)38-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,27,30)(H,28,31)(H,32,33)(H2,35,36,37)/t18-,21-,22-/m0/s1
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0.0680n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50070005
PNG
(((3R,6R,15R)-15-Hydroxymethyl-3-isopropyl-2,5-diox...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](CCCCCCCC[C@H](CO)NC1=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H41N3O5/c1-15(2)18-20(28)23-16(14-26)12-10-8-6-7-9-11-13-17(19(27)25-18)24-21(29)30-22(3,4)5/h15-18,26H,6-14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/t16-,17-,18-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Compound was evaluated for potency towards nicotinic acetylcholine receptor in rat P2 brain membranes using [3H]-nicotine as a radioligand


Bioorg Med Chem Lett 8: 357-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00025-0
BindingDB Entry DOI: 10.7270/Q2N58KH1
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006110
PNG
((ZGPLA) 2-[2-(2-Benzyloxycarbonylamino-acetylamino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)OCc1ccccc1)P(O)(O)=O)C(O)=O
Show InChI InChI=1S/C22H34N3O9P/c1-14(2)10-17(20(27)24-18(21(28)29)11-15(3)4)23-19(26)12-25(35(31,32)33)22(30)34-13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)(H2,31,32,33)/t17-,18-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50251742
PNG
((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)
Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
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28n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006117
PNG
((CLT) 2-{1-[1-Carboxy-2-(1H-indol-3-yl)-ethylcarba...)
Show SMILES CC(C)C[C@H](NC(CCCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C28H35N3O5/c1-18(2)15-24(30-23(27(33)34)14-8-11-19-9-4-3-5-10-19)26(32)31-25(28(35)36)16-20-17-29-22-13-7-6-12-21(20)22/h3-7,9-10,12-13,17-18,23-25,29-30H,8,11,14-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t23?,24-,25-/m0/s1
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50n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50070006
PNG
(((Z)-(3R,6R,15R)-15-Hydroxymethyl-3-isopropyl-2,5-...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](CCC\C=C/CCC[C@H](CO)NC1=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H39N3O5/c1-15(2)18-20(28)23-16(14-26)12-10-8-6-7-9-11-13-17(19(27)25-18)24-21(29)30-22(3,4)5/h6-7,15-18,26H,8-14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6-/t16-,17-,18-/m1/s1
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336n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity towards nicotinic acetylcholine receptor in rat P2 brain membranes using [3H]-nicotine as a radioligan...


Bioorg Med Chem Lett 8: 357-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00025-0
BindingDB Entry DOI: 10.7270/Q2N58KH1
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006114
PNG
((HONH-BAGN) N-(1-{[(4-Nitro-phenylcarbamoyl)-methy...)
Show SMILES C[C@H](NC(=O)CC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N4O6/c1-14(23-19(27)12-18(26)11-15-5-3-2-4-6-15)21(29)22-13-20(28)24-16-7-9-17(10-8-16)25(30)31/h2-10,14H,11-13H2,1H3,(H,22,29)(H,23,27)(H,24,28)/t14-/m0/s1
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430n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006113
PNG
((BAG)2-Benzyl-N-[1-(carbamoylmethyl-carbamoyl)-eth...)
Show SMILES C[C@H](NC(=O)C(CS)Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12?/m0/s1
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750n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM21641
PNG
(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
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1.80E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006115
PNG
((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...)
Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006116
PNG
((ZGP(O)LL)Cbz-Glyp-(O)-L-Leu-L-Leu | CHEMBL48051)
Show SMILES CC(C)C[C@H](NOC(=O)CN(C(=O)OCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C22H34N3O10P/c1-14(2)10-17(20(27)23-18(21(28)29)11-15(3)4)24-35-19(26)12-25(36(31,32)33)22(30)34-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,24H,10-13H2,1-4H3,(H,23,27)(H,28,29)(H2,31,32,33)/t17-,18-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50006112
PNG
(((S)-1-Carbamoyl-3-methyl-butyl)-phosphoramidic ac...)
Show SMILES CC(C)C[C@H](NP(O)(O)=O)C(N)=O
Show InChI InChI=1S/C6H15N2O4P/c1-4(2)3-5(6(7)9)8-13(10,11)12/h4-5H,3H2,1-2H3,(H2,7,9)(H3,8,10,11,12)/t5-/m0/s1
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2.13E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against thermolysin.


J Med Chem 35: 1671-84 (1992)


Article DOI: 10.1021/jm00088a002
BindingDB Entry DOI: 10.7270/Q2DR2W3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132351
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-(3-dimethylamino-pr...)
Show SMILES CN(C)CCCn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C25H27Cl2N5O6P2/c1-31(2)11-4-12-32-23-16(13-19(24(32)33)22-20(26)5-3-6-21(22)27)14-28-25(30-23)29-17-7-9-18(10-8-17)39(34,35)15-40(36,37)38/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,34,35)(H,28,29,30)(H2,36,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


Bioorg Med Chem Lett 13: 3071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00649-8
BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50042828
PNG
(4-Hydroxy-1-(9-mercaptomethyl-10-oxo-azecane-2-car...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C16H26N2O5S/c19-11-7-13(16(22)23)18(8-11)15(21)12-6-4-2-1-3-5-10(9-24)14(20)17-12/h10-13,19,24H,1-9H2,(H,17,20)(H,22,23)/t10?,11-,12?,13+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107633
PNG
(3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C35H33N3O5/c1-24-10-8-11-25(18-24)20-31(38-34(40)32(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33(39)37-30(21-36)23-43-22-26-12-9-17-29(19-26)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107639
PNG
(3-{2-[2-(4-Chloro-2-fluoro-benzoylamino)-3-m-tolyl...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C28H25ClFN3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132348
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-di...)
Show SMILES Cn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C21H18Cl2N4O6P2/c1-27-19-12(9-15(20(27)28)18-16(22)3-2-4-17(18)23)10-24-21(26-19)25-13-5-7-14(8-6-13)34(29,30)11-35(31,32)33/h2-10H,11H2,1H3,(H,29,30)(H,24,25,26)(H2,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


Bioorg Med Chem Lett 13: 3071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00649-8
BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50042835
PNG
(1-(9-Mercaptomethyl-10-oxo-azecane-2-carbonyl)-pyr...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C16H26N2O4S/c19-14-11(10-23)6-3-1-2-4-7-12(17-14)15(20)18-9-5-8-13(18)16(21)22/h11-13,23H,1-10H2,(H,17,19)(H,21,22)/t11?,12?,13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50042827
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES OC(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132322
PNG
(({2-[(2-{4-[4-Amino-5-(3-hydroxy-phenyl)-pyrrolo[2...)
Show SMILES CN(CCOP(O)(=O)CP(O)(O)=O)CCc1ccc(cc1)-n1cc(-c2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C24H29N5O7P2/c1-28(11-12-36-38(34,35)16-37(31,32)33)10-9-17-5-7-19(8-6-17)29-14-21(18-3-2-4-20(30)13-18)22-23(25)26-15-27-24(22)29/h2-8,13-15,30H,9-12,16H2,1H3,(H,34,35)(H2,25,26,27)(H2,31,32,33)
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n/an/a 4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.


Bioorg Med Chem Lett 13: 3063-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00647-4
BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50042827
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES OC(=O)C1CCCCCCC(CS)C(=O)N1
Show InChI InChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
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n/an/a 4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107633
PNG
(3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C35H33N3O5/c1-24-10-8-11-25(18-24)20-31(38-34(40)32(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33(39)37-30(21-36)23-43-22-26-12-9-17-29(19-26)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107646
PNG
(3-[4-Cyano-4-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CC#Cc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C36H31N3O4/c1-25-11-8-14-27(21-25)23-32(39-35(41)33(28-15-4-2-5-16-28)29-17-6-3-7-18-29)34(40)38-31(24-37)20-10-13-26-12-9-19-30(22-26)36(42)43/h2-9,11-12,14-19,21-22,31-33H,20,23H2,1H3,(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50107623
PNG
(CHEMBL140756 | N-Cyanomethyl-2-diphenylacetylamino...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
Show InChI InChI=1S/C26H25N3O2/c1-19-9-8-10-20(17-19)18-23(25(30)28-16-15-27)29-26(31)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-14,17,23-24H,16,18H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity of the compound against recombinant human cathepsin L (cat L) expressed in baculovirus


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107626
PNG
(3-{(R)-2-Cyano-2-[(S)-2-(2,4-difluoro-benzoylamino...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C28H25F2N3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107620
PNG
(3-[2-(2-Benzoylamino-3-m-tolyl-propionylamino)-2-c...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C28H27N3O5/c1-19-7-5-8-20(13-19)15-25(31-26(32)22-10-3-2-4-11-22)27(33)30-24(16-29)18-36-17-21-9-6-12-23(14-21)28(34)35/h2-14,24-25H,15,17-18H2,1H3,(H,30,33)(H,31,32)(H,34,35)/t24-,25+/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107638
PNG
(CHEMBL336436 | N-(Benzyloxymethyl-cyano-methyl)-2-...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2ccccc2)C#N)c1
Show InChI InChI=1S/C34H33N3O3/c1-25-12-11-15-27(20-25)21-31(33(38)36-30(22-35)24-40-23-26-13-5-2-6-14-26)37-34(39)32(28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-20,30-32H,21,23-24H2,1H3,(H,36,38)(H,37,39)/t30-,31+/m1/s1
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n/an/a 10.2n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50042832
PNG
(3-Hydroxy-2-[(9-mercaptomethyl-10-oxo-azecane-2-ca...)
Show SMILES OC[C@@H](NC(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C14H24N2O5S/c17-7-11(14(20)21)16-13(19)10-6-4-2-1-3-5-9(8-22)12(18)15-10/h9-11,17,22H,1-8H2,(H,15,18)(H,16,19)(H,20,21)/t9?,10?,11-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107650
PNG
(CHEMBL138661 | N-Cyanomethyl-3-(3,5-dimethyl-pheny...)
Show SMILES Cc1cc(C)cc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
Show InChI InChI=1S/C27H27N3O2/c1-19-15-20(2)17-21(16-19)18-24(26(31)29-14-13-28)30-27(32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,24-25H,14,18H2,1-2H3,(H,29,31)(H,30,32)/t24-/m0/s1
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n/an/a 11.9n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50042831
PNG
(6-Amino-2-[(9-mercaptomethyl-10-oxo-azecane-2-carb...)
Show SMILES NCCCC[C@@H](NC(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C17H31N3O4S/c18-10-6-5-9-14(17(23)24)20-16(22)13-8-4-2-1-3-7-12(11-25)15(21)19-13/h12-14,25H,1-11,18H2,(H,19,21)(H,20,22)(H,23,24)/t12?,13?,14-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM3071
PNG
(2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 38 | 2-ani...)
Show SMILES Cn1c2nc(Nc3ccccc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C20H14Cl2N4O/c1-26-18-12(11-23-20(25-18)24-13-6-3-2-4-7-13)10-14(19(26)27)17-15(21)8-5-9-16(17)22/h2-11H,1H3,(H,23,24,25)
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n/an/a 16n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


Bioorg Med Chem Lett 13: 3071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00649-8
BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107647
PNG
(CHEMBL140506 | N-{1-[(Benzyloxymethyl-cyano-methyl...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@@H](COCc2ccccc2)C#N)c1
Show InChI InChI=1S/C27H25ClFN3O3/c1-18-6-5-9-20(12-18)13-25(32-26(33)23-11-10-21(28)14-24(23)29)27(34)31-22(15-30)17-35-16-19-7-3-2-4-8-19/h2-12,14,22,25H,13,16-17H2,1H3,(H,31,34)(H,32,33)/t22-,25+/m1/s1
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n/an/a 16.9n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107630
PNG
(3-[4-Cyano-4-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C36H35N3O4/c1-25-11-8-14-27(21-25)23-32(39-35(41)33(28-15-4-2-5-16-28)29-17-6-3-7-18-29)34(40)38-31(24-37)20-10-13-26-12-9-19-30(22-26)36(42)43/h2-9,11-12,14-19,21-22,31-33H,10,13,20,23H2,1H3,(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50107633
PNG
(3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C35H33N3O5/c1-24-10-8-11-25(18-24)20-31(38-34(40)32(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33(39)37-30(21-36)23-43-22-26-12-9-17-29(19-26)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity of the compound against recombinant human cathepsin L (cat L) expressed in baculovirus


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50221656
PNG
(CHEMBL3706663)
Show SMILES Nc1ncnc2n(nc(-c3cccc(O)c3)c12)-c1cccc(c1)P(O)(=O)CC(O)=O
Show InChI InChI=1S/C19H16N5O5P/c20-18-16-17(11-3-1-5-13(25)7-11)23-24(19(16)22-10-21-18)12-4-2-6-14(8-12)30(28,29)9-15(26)27/h1-8,10,25H,9H2,(H,26,27)(H,28,29)(H2,20,21,22)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.


Bioorg Med Chem Lett 13: 3063-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00647-4
BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107628
PNG
(CHEMBL343423 | N-[Cyano-(3-hydroxymethyl-benzyloxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2cccc(CO)c2)C#N)c1
Show InChI InChI=1S/C35H35N3O4/c1-25-10-8-11-26(18-25)20-32(34(40)37-31(21-36)24-42-23-28-13-9-12-27(19-28)22-39)38-35(41)33(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-19,31-33,39H,20,22-24H2,1H3,(H,37,40)(H,38,41)/t31-,32+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107621
PNG
(4-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2ccc(cc2)C(O)=O)C#N)c1
Show InChI InChI=1S/C35H33N3O5/c1-24-9-8-10-26(19-24)20-31(38-34(40)32(27-11-4-2-5-12-27)28-13-6-3-7-14-28)33(39)37-30(21-36)23-43-22-25-15-17-29(18-16-25)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
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n/an/a 30.7n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50107622
PNG
(CHEMBL342145 | N-Cyanomethyl-2-diphenylacetylamino...)
Show SMILES O=C(NCC#N)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H23N3O2/c26-16-17-27-24(29)22(18-19-10-4-1-5-11-19)28-25(30)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23H,17-18H2,(H,27,29)(H,28,30)/t22-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity of the compound against recombinant human cathepsin L (cat L) expressed in baculovirus


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107625
PNG
(3,4-Dichloro-N-[1-(cyanomethyl-carbamoyl)-2-m-toly...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1
Show InChI InChI=1S/C19H17Cl2N3O2/c1-12-3-2-4-13(9-12)10-17(19(26)23-8-7-22)24-18(25)14-5-6-15(20)16(21)11-14/h2-6,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1
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n/an/a 31.3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107629
PNG
(3-[2-Cyano-2-(2-pentanoylamino-3-m-tolyl-propionyl...)
Show SMILES CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@@H](COCc1cccc(c1)C(O)=O)C#N
Show InChI InChI=1S/C26H31N3O5/c1-3-4-11-24(30)29-23(14-19-8-5-7-18(2)12-19)25(31)28-22(15-27)17-34-16-20-9-6-10-21(13-20)26(32)33/h5-10,12-13,22-23H,3-4,11,14,16-17H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t22-,23+/m1/s1
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n/an/a 35.7n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132324
PNG
(3-{4-Amino-7-[4-(2-hydroxy-ethyl)-phenyl]-7H-pyrro...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)-c1ccc(CCO)cc1
Show InChI InChI=1S/C20H18N4O2/c21-19-18-17(14-2-1-3-16(26)10-14)11-24(20(18)23-12-22-19)15-6-4-13(5-7-15)8-9-25/h1-7,10-12,25-26H,8-9H2,(H2,21,22,23)
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n/an/a 40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.


Bioorg Med Chem Lett 13: 3063-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00647-4
BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132339
PNG
(3-[4-Amino-7-(4-{2-[(2-hydroxy-ethyl)-methyl-amino...)
Show SMILES CN(CCO)CCc1ccc(cc1)-n1cc(-c2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C23H25N5O2/c1-27(11-12-29)10-9-16-5-7-18(8-6-16)28-14-20(17-3-2-4-19(30)13-17)21-22(24)25-15-26-23(21)28/h2-8,13-15,29-30H,9-12H2,1H3,(H2,24,25,26)
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n/an/a 40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.


Bioorg Med Chem Lett 13: 3063-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00647-4
BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451556
PNG
(CHEMBL3084838)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)P(O)(=O)CP(O)(O)=O)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H33N7O5P2/c24-15-5-7-17(8-6-15)27-23-28-21(20-22(29-23)30(13-25-20)18-3-1-2-4-18)26-16-9-11-19(12-10-16)36(31,32)14-37(33,34)35/h9-13,15,17-18H,1-8,14,24H2,(H,31,32)(H2,33,34,35)(H2,26,27,28,29)/t15-,17-
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n/an/a 41n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107634
PNG
(CHEMBL140606 | N-{1-[(Benzyloxymethyl-cyano-methyl...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@@H](COCc2ccccc2)C#N)c1
Show InChI InChI=1S/C27H25F2N3O3/c1-18-6-5-9-20(12-18)13-25(32-26(33)23-11-10-21(28)14-24(23)29)27(34)31-22(15-30)17-35-16-19-7-3-2-4-8-19/h2-12,14,22,25H,13,16-17H2,1H3,(H,31,34)(H,32,33)/t22-,25+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107623
PNG
(CHEMBL140756 | N-Cyanomethyl-2-diphenylacetylamino...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
Show InChI InChI=1S/C26H25N3O2/c1-19-9-8-10-20(17-19)18-23(25(30)28-16-15-27)29-26(31)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-14,17,23-24H,16,18H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50107633
PNG
(3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](COCc2cccc(c2)C(O)=O)C#N)c1
Show InChI InChI=1S/C35H33N3O5/c1-24-10-8-11-25(18-24)20-31(38-34(40)32(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33(39)37-30(21-36)23-43-22-26-12-9-17-29(19-26)35(41)42/h2-19,30-32H,20,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-,31+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity of the compound against recombinant human cathepsin S (cat S) expressed in baculovirus


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50107631
PNG
(3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-prop...)
Show SMILES COC(=O)c1cccc(COC[C@H](NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)C#N)c1
Show InChI InChI=1S/C36H35N3O5/c1-25-11-9-12-26(19-25)21-32(39-35(41)33(28-14-5-3-6-15-28)29-16-7-4-8-17-29)34(40)38-31(22-37)24-44-23-27-13-10-18-30(20-27)36(42)43-2/h3-20,31-33H,21,23-24H2,1-2H3,(H,38,40)(H,39,41)/t31-,32+/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50107622
PNG
(CHEMBL342145 | N-Cyanomethyl-2-diphenylacetylamino...)
Show SMILES O=C(NCC#N)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H23N3O2/c26-16-17-27-24(29)22(18-19-10-4-1-5-11-19)28-25(30)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23H,17-18H2,(H,27,29)(H,28,30)/t22-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibitiory activity of the compound against recombinant human cathepsin S (cat S) expressed in baculovirus


J Med Chem 44: 4524-34 (2001)


Article DOI: 10.1021/jm010206q
BindingDB Entry DOI: 10.7270/Q2GQ6X2J
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50042830
PNG
(9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid ...)
Show SMILES SCC1CCCCCCC(NC1=O)C(=O)Nc1cccnc1
Show InChI InChI=1S/C16H23N3O2S/c20-15-12(11-22)6-3-1-2-4-8-14(19-15)16(21)18-13-7-5-9-17-10-13/h5,7,9-10,12,14,22H,1-4,6,8,11H2,(H,18,21)(H,19,20)
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n/an/a 59n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


Article DOI: 10.1021/jm00076a009
BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
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