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Compile Data Set for Download or QSAR

Found 90 hits with Last Name = 'lust' and Initial = 'm'   
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
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27250
PNG
(6-{[(1S,3R,4R)-3-(6-amino-9H-purin-9-yl)-4-hydroxy...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@@H](C1)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C53H97N31O9/c54-39-38-41(76-26-75-39)84(27-77-38)35-24-28(25-36(35)85)42(88)68-17-3-1-2-16-37(86)78-30(11-5-19-70-49(58)59)43(89)80-32(13-7-21-72-51(62)63)45(91)82-34(15-9-23-74-53(66)67)47(93)83-33(14-8-22-73-52(64)65)46(92)81-31(12-6-20-71-50(60)61)44(90)79-29(40(55)87)10-4-18-69-48(56)57/h26-36,85H,1-25H2,(H2,55,87)(H,68,88)(H,78,86)(H,79,90)(H,80,89)(H,81,92)(H,82,91)(H,83,93)(H2,54,75,76)(H4,56,57,69)(H4,58,59,70)(H4,60,61,71)(H4,62,63,72)(H4,64,65,73)(H4,66,67,74)/t28-,29+,30+,31+,32+,33+,34+,35+,36+/s2
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n/an/a 2.41n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50001955
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/s2
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n/an/a 2.60n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Affinity of the compound for [3H]-N-propylnorapomorphine (NPA) Dopamine receptor D2


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50002338
PNG
((Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethy...)
Show SMILES CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Show InChI InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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n/an/a 2.80n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
Show InChI InChI=1/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/s2
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n/an/a 5.30n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50199310
PNG
(2S,3S,4R,5R)-5-6-amino-9H-purin-9-yl)-N-12R,15R,18...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C69H116N34O14S/c70-54-50-55(93-37-92-54)103(38-94-50)63-52(107)51(106)53(117-63)62(114)85-26-6-2-4-22-48(104)96-41(15-8-27-86-64(71)72)56(108)97-42(16-9-28-87-65(73)74)57(109)98-43(17-10-29-88-66(75)76)58(110)99-44(18-11-30-89-67(77)78)59(111)100-45(19-12-31-90-68(79)80)60(112)101-46(20-13-32-91-69(81)82)61(113)102-49(105)23-3-1-5-25-83-34-35-95-118(115,116)47-21-7-14-39-36-84-33-24-40(39)47/h7,14,21,24,33,36-38,41-46,51-53,63,83,95,106-107H,1-6,8-13,15-20,22-23,25-32,34-35H2,(H,85,114)(H,96,104)(H,97,108)(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H2,70,92,93)(H4,71,72,86)(H4,73,74,87)(H4,75,76,88)(H4,77,78,89)(H4,79,80,90)(H4,81,82,91)(H,102,105,113)/t41-,42-,43-,44-,45-,46-,51+,52-,53+,63-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Institute of Organic and Bioorganic Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency towards human cAPK C alpha in the presence of 100uM ATP and 30uM TAMRA-kemptide


J Med Chem 49: 7150-9 (2006)


Article DOI: 10.1021/jm0605942
BindingDB Entry DOI: 10.7270/Q2542N79
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50199310
PNG
(2S,3S,4R,5R)-5-6-amino-9H-purin-9-yl)-N-12R,15R,18...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C69H116N34O14S/c70-54-50-55(93-37-92-54)103(38-94-50)63-52(107)51(106)53(117-63)62(114)85-26-6-2-4-22-48(104)96-41(15-8-27-86-64(71)72)56(108)97-42(16-9-28-87-65(73)74)57(109)98-43(17-10-29-88-66(75)76)58(110)99-44(18-11-30-89-67(77)78)59(111)100-45(19-12-31-90-68(79)80)60(112)101-46(20-13-32-91-69(81)82)61(113)102-49(105)23-3-1-5-25-83-34-35-95-118(115,116)47-21-7-14-39-36-84-33-24-40(39)47/h7,14,21,24,33,36-38,41-46,51-53,63,83,95,106-107H,1-6,8-13,15-20,22-23,25-32,34-35H2,(H,85,114)(H,96,104)(H,97,108)(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H2,70,92,93)(H4,71,72,86)(H4,73,74,87)(H4,75,76,88)(H4,77,78,89)(H4,79,80,90)(H4,81,82,91)(H,102,105,113)/t41-,42-,43-,44-,45-,46-,51+,52-,53+,63-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Institute of Organic and Bioorganic Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency towards human cAPK C alpha in the presence of 100uM ATP and 30uM TAMRA-kemptide


J Med Chem 49: 7150-9 (2006)


Article DOI: 10.1021/jm0605942
BindingDB Entry DOI: 10.7270/Q2542N79
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C64H118N34O13/c65-24-6-5-15-36(91-42(99)22-4-2-8-26-81-57(110)47-45(101)46(102)58(111-47)98-34-90-44-48(66)88-33-89-50(44)98)51(104)80-25-7-1-3-23-43(100)92-37(17-10-28-83-60(70)71)52(105)94-39(19-12-30-85-62(74)75)54(107)96-41(21-14-32-87-64(78)79)56(109)97-40(20-13-31-86-63(76)77)55(108)95-38(18-11-29-84-61(72)73)53(106)93-35(49(67)103)16-9-27-82-59(68)69/h33-41,45-47,58,101-102H,1-32,65H2,(H2,67,103)(H,80,104)(H,81,110)(H,91,99)(H,92,100)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,109)(H2,66,88,89)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)/t35-,36-,37-,38-,39-,40-,41-,45+,46-,47+,58-/s2
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n/an/a 5.32n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/s2
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n/an/a 8.30n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50010587
PNG
(3-Dipropylamino-chroman-6-ol | CHEMBL69414)
Show SMILES CCCN(CCC)C1COc2ccc(O)cc2C1
Show InChI InChI=1/C15H23NO2/c1-3-7-16(8-4-2)13-9-12-10-14(17)5-6-15(12)18-11-13/h5-6,10,13,17H,3-4,7-9,11H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Affinity of the compound for [3H]-N-propylnorapomorphine (NPA) Dopamine receptor D2


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27226
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C52H94N26O11/c53-20-6-5-13-30(73-34(79)18-4-2-8-22-65-47(88)39-37(81)38(82)48(89-39)78-28-72-36-40(54)70-27-71-42(36)78)43(84)64-21-7-1-3-19-35(80)74-31(15-10-24-67-50(58)59)44(85)76-33(17-12-26-69-52(62)63)46(87)77-32(16-11-25-68-51(60)61)45(86)75-29(41(55)83)14-9-23-66-49(56)57/h27-33,37-39,48,81-82H,1-26,53H2,(H2,55,83)(H,64,84)(H,65,88)(H,73,79)(H,74,80)(H,75,86)(H,76,85)(H,77,87)(H2,54,70,71)(H4,56,57,66)(H4,58,59,67)(H4,60,61,68)(H4,62,63,69)/t29-,30-,31-,32-,33-,37+,38-,39+,48-/s2
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n/an/a 13.4n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C64H118N34O13/c65-24-6-5-15-36(91-42(99)22-4-2-8-26-81-57(110)47-45(101)46(102)58(111-47)98-34-90-44-48(66)88-33-89-50(44)98)51(104)80-25-7-1-3-23-43(100)92-37(17-10-28-83-60(70)71)52(105)94-39(19-12-30-85-62(74)75)54(107)96-41(21-14-32-87-64(78)79)56(109)97-40(20-13-31-86-63(76)77)55(108)95-38(18-11-29-84-61(72)73)53(106)93-35(49(67)103)16-9-27-82-59(68)69/h33-41,45-47,58,101-102H,1-32,65H2,(H2,67,103)(H,80,104)(H,81,110)(H,91,99)(H,92,100)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,109)(H2,66,88,89)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)/t35-,36-,37-,38-,39-,40-,41-,45+,46-,47+,58-/s2
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n/an/a 14.6n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine receptors; D1 & D2


(RAT)
BDBM50002338
PNG
((Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethy...)
Show SMILES CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Show InChI InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Affinity for displacement of [3H]-WB-4101 labeled Dopamine receptor D1


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27229
PNG
(6-{[(1S,3R,4R)-3-(6-amino-9H-purin-9-yl)-4-hydroxy...)
Show SMILES C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@@H](C1)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C38H65N17O7/c1-22(52-28(57)12-4-2-7-15-46-35(61)23-18-26(27(56)19-23)55-21-51-30-31(39)49-20-50-33(30)55)34(60)45-14-6-3-5-13-29(58)53-25(11-9-17-48-38(43)44)36(62)54-24(32(40)59)10-8-16-47-37(41)42/h20-27,56H,2-19H2,1H3,(H2,40,59)(H,45,60)(H,46,61)(H,52,57)(H,53,58)(H,54,62)(H2,39,49,50)(H4,41,42,47)(H4,43,44,48)/t22-,23+,24-,25-,26-,27-/s2
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n/an/a 21.1n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50001955
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/s2
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n/an/a 27n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting specific binding of [3H]-haloperidol to Dopamine receptor D2 from rat striatal brain.


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27249
PNG
(ARC-903 | N-[(1R)-4-carbamimidamido-1-{[(1R)-4-car...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
Show InChI InChI=1/C53H96N28O9S/c54-42(83)34(12-5-22-69-48(55)56)77-44(85)36(14-7-24-71-50(59)60)79-46(87)38(16-9-26-73-52(63)64)81-47(88)39(17-10-27-74-53(65)66)80-45(86)37(15-8-25-72-51(61)62)78-43(84)35(13-6-23-70-49(57)58)76-41(82)19-2-1-3-21-67-29-30-75-91(89,90)40-18-4-11-32-31-68-28-20-33(32)40/h4,11,18,20,28,31,34-39,67,75H,1-3,5-10,12-17,19,21-27,29-30H2,(H2,54,83)(H,76,82)(H,77,85)(H,78,84)(H,79,87)(H,80,86)(H,81,88)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t34-,35-,36-,37-,38-,39-/s2
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n/an/a 30.7n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/s2
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n/an/a 36.9n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27250
PNG
(6-{[(1S,3R,4R)-3-(6-amino-9H-purin-9-yl)-4-hydroxy...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@@H](C1)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C53H97N31O9/c54-39-38-41(76-26-75-39)84(27-77-38)35-24-28(25-36(35)85)42(88)68-17-3-1-2-16-37(86)78-30(11-5-19-70-49(58)59)43(89)80-32(13-7-21-72-51(62)63)45(91)82-34(15-9-23-74-53(66)67)47(93)83-33(14-8-22-73-52(64)65)46(92)81-31(12-6-20-71-50(60)61)44(90)79-29(40(55)87)10-4-18-69-48(56)57/h26-36,85H,1-25H2,(H2,55,87)(H,68,88)(H,78,86)(H,79,90)(H,80,89)(H,81,92)(H,82,91)(H,83,93)(H2,54,75,76)(H4,56,57,69)(H4,58,59,70)(H4,60,61,71)(H4,62,63,72)(H4,64,65,73)(H4,66,67,74)/t28-,29+,30+,31+,32+,33+,34+,35+,36+/s2
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n/an/a 43.1n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27225
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/s2
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n/an/a 54n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27226
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C52H94N26O11/c53-20-6-5-13-30(73-34(79)18-4-2-8-22-65-47(88)39-37(81)38(82)48(89-39)78-28-72-36-40(54)70-27-71-42(36)78)43(84)64-21-7-1-3-19-35(80)74-31(15-10-24-67-50(58)59)44(85)76-33(17-12-26-69-52(62)63)46(87)77-32(16-11-25-68-51(60)61)45(86)75-29(41(55)83)14-9-23-66-49(56)57/h27-33,37-39,48,81-82H,1-26,53H2,(H2,55,83)(H,64,84)(H,65,88)(H,73,79)(H,74,80)(H,75,86)(H,76,85)(H,77,87)(H2,54,70,71)(H4,56,57,66)(H4,58,59,67)(H4,60,61,68)(H4,62,63,69)/t29-,30-,31-,32-,33-,37+,38-,39+,48-/s2
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n/an/a 56.6n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27228
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C37H63N17O9/c1-20(51-23(55)12-4-2-7-15-45-34(62)28-26(57)27(58)35(63-28)54-19-50-25-29(38)48-18-49-31(25)54)32(60)44-14-6-3-5-13-24(56)52-22(11-9-17-47-37(42)43)33(61)53-21(30(39)59)10-8-16-46-36(40)41/h18-22,26-28,35,57-58H,2-17H2,1H3,(H2,39,59)(H,44,60)(H,45,62)(H,51,55)(H,52,56)(H,53,61)(H2,38,48,49)(H4,40,41,46)(H4,42,43,47)/t20-,21-,22-,26+,27-,28+,35-/s2
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n/an/a 97n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/a 100n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/s2
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n/an/a 109n/an/an/an/an/an/a



Institute of Organic and Bioorganic Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency towards human cAPK C alpha in the presence of 100uM ATP and 30uM TAMRA-kemptide


J Med Chem 49: 7150-9 (2006)


Article DOI: 10.1021/jm0605942
BindingDB Entry DOI: 10.7270/Q2542N79
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/s2
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n/an/a 109n/an/an/an/an/an/a



Institute of Organic and Bioorganic Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency towards human cAPK C alpha in the presence of 100uM ATP and 30uM TAMRA-kemptide


J Med Chem 49: 7150-9 (2006)


Article DOI: 10.1021/jm0605942
BindingDB Entry DOI: 10.7270/Q2542N79
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50010586
PNG
((+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-diox...)
Show SMILES CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
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n/an/a 123n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting specific binding of [3H]-haloperidol to Dopamine receptor D2 from rat striatal brain.


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50010586
PNG
((+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-diox...)
Show SMILES CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
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n/an/a 409n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Affinity of the compound for [3H]-N-propylnorapomorphine (NPA) Dopamine receptor D2


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/a 662n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27225
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/s2
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n/an/a 774n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50010587
PNG
(3-Dipropylamino-chroman-6-ol | CHEMBL69414)
Show SMILES CCCN(CCC)C1COc2ccc(O)cc2C1
Show InChI InChI=1/C15H23NO2/c1-3-7-16(8-4-2)13-9-12-10-14(17)5-6-15(12)18-11-13/h5-6,10,13,17H,3-4,7-9,11H2,1-2H3
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n/an/a 800n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting specific binding of [3H]-haloperidol to Dopamine receptor D2 from rat striatal brain.


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50010586
PNG
((+)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-diox...)
Show SMILES CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting specific binding of [3H]-haloperidol to Dopamine receptor D2 from rat striatal brain.


J Med Chem 33: 445-50 (1990)


Article DOI: 10.1021/jm00163a068
BindingDB Entry DOI: 10.7270/Q2BK1B94
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019916
PNG
(2,2-Dichloro-N-[(3-chloro-phenyl)-(5-hydroxy-1,3-d...)
Show SMILES Cc1[nH]n(C)c(=O)c1\C(=N\C(=O)C(Cl)Cl)c1cccc(Cl)c1
Show InChI InChI=1S/C14H12Cl3N3O2/c1-7-10(14(22)20(2)19-7)11(18-13(21)12(16)17)8-4-3-5-9(15)6-8/h3-6,12,19H,1-2H3/b18-11+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019909
PNG
(CHEMBL3144632 | CHEMBL51212 | N-[(3-Chloro-phenyl)...)
Show SMILES CC(=O)\N=C(\c1c(C)[nH]n(C)c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H14ClN3O2/c1-8-12(14(20)18(3)17-8)13(16-9(2)19)10-5-4-6-11(15)7-10/h4-7,17H,1-3H3/b16-13+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50002338
PNG
((Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethy...)
Show SMILES CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Show InChI InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Affinity for displacement of [3H]-clonidine labeled Dopamine receptor D1


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27224
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C22H35N11O6/c23-17-13-19(30-9-29-17)33(10-31-13)21-15(36)14(35)16(39-21)20(38)27-7-3-1-2-6-12(34)32-11(18(24)37)5-4-8-28-22(25)26/h9-11,14-16,21,35-36H,1-8H2,(H2,24,37)(H,27,38)(H,32,34)(H2,23,29,30)(H4,25,26,28)/t11-,14+,15-,16+,21-/s2
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n/an/a 1.61E+3n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27229
PNG
(6-{[(1S,3R,4R)-3-(6-amino-9H-purin-9-yl)-4-hydroxy...)
Show SMILES C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@@H](C1)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C38H65N17O7/c1-22(52-28(57)12-4-2-7-15-46-35(61)23-18-26(27(56)19-23)55-21-51-30-31(39)49-20-50-33(30)55)34(60)45-14-6-3-5-13-29(58)53-25(11-9-17-48-38(43)44)36(62)54-24(32(40)59)10-8-16-47-37(41)42/h20-27,56H,2-19H2,1H3,(H2,40,59)(H,45,60)(H,46,61)(H,52,57)(H,53,58)(H,54,62)(H2,39,49,50)(H4,41,42,47)(H4,43,44,48)/t22-,23+,24-,25-,26-,27-/s2
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n/an/a 2.04E+3n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27224
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C22H35N11O6/c23-17-13-19(30-9-29-17)33(10-31-13)21-15(36)14(35)16(39-21)20(38)27-7-3-1-2-6-12(34)32-11(18(24)37)5-4-8-28-22(25)26/h9-11,14-16,21,35-36H,1-8H2,(H2,24,37)(H,27,38)(H,32,34)(H2,23,29,30)(H4,25,26,28)/t11-,14+,15-,16+,21-/s2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27222
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/s2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27228
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1/C37H63N17O9/c1-20(51-23(55)12-4-2-7-15-45-34(62)28-26(57)27(58)35(63-28)54-19-50-25-29(38)48-18-49-31(25)54)32(60)44-14-6-3-5-13-24(56)52-22(11-9-17-47-37(42)43)33(61)53-21(30(39)59)10-8-16-46-36(40)41/h18-22,26-28,35,57-58H,2-17H2,1H3,(H2,39,59)(H,44,60)(H,45,62)(H,51,55)(H,52,56)(H,53,61)(H2,38,48,49)(H4,40,41,46)(H4,42,43,47)/t20-,21-,22-,26+,27-,28+,35-/s2
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n/an/a 3.75E+3n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019911
PNG
(2-Ethyl-4-(imino-phenyl-methyl)-5-methyl-2H-pyrazo...)
Show SMILES CCn1[nH]c(C)c(C(=N)c2ccccc2)c1=O
Show InChI InChI=1S/C13H15N3O/c1-3-16-13(17)11(9(2)15-16)12(14)10-7-5-4-6-8-10/h4-8,14-15H,3H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019914
PNG
(4-[(3-Bromo-phenyl)-imino-methyl]-2,5-dimethyl-2H-...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Br)c1
Show InChI InChI=1S/C12H12BrN3O/c1-7-10(12(17)16(2)15-7)11(14)8-4-3-5-9(13)6-8/h3-6,14-15H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019915
PNG
(4-[(3-Chloro-phenyl)-imino-methyl]-2-isopropyl-5-m...)
Show SMILES CC(C)n1[nH]c(C)c(C(=N)c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C14H16ClN3O/c1-8(2)18-14(19)12(9(3)17-18)13(16)10-5-4-6-11(15)7-10/h4-8,16-17H,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019913
PNG
(4-[(3-Chloro-phenyl)-imino-methyl]-2,5-dimethyl-2H...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1
Show InChI InChI=1S/C12H12ClN3O/c1-7-10(12(17)16(2)15-7)11(14)8-4-3-5-9(13)6-8/h3-6,14-15H,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019910
PNG
(4-(Imino-phenyl-methyl)-2,5-dimethyl-2H-pyrazol-3-...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1ccccc1
Show InChI InChI=1S/C12H13N3O/c1-8-10(12(16)15(2)14-8)11(13)9-6-4-3-5-7-9/h3-7,13-14H,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019918
PNG
(4-[(3-Chloro-phenyl)-imino-methyl]-5-methyl-2-prop...)
Show SMILES CCCn1[nH]c(C)c(C(=N)c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C14H16ClN3O/c1-3-7-18-14(19)12(9(2)17-18)13(16)10-5-4-6-11(15)8-10/h4-6,8,16-17H,3,7H2,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019917
PNG
(4-[Imino-(4-trifluoromethyl-phenyl)-methyl]-2,5-di...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H12F3N3O/c1-7-10(12(20)19(2)18-7)11(17)8-3-5-9(6-4-8)13(14,15)16/h3-6,17-18H,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019908
PNG
(4-[(3-Chloro-phenyl)-imino-methyl]-2-ethyl-5-methy...)
Show SMILES CCn1[nH]c(C)c(C(=N)c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C13H14ClN3O/c1-3-17-13(18)11(8(2)16-17)12(15)9-5-4-6-10(14)7-9/h4-7,15-16H,3H2,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019920
PNG
(4-[(3-Fluoro-phenyl)-imino-methyl]-2,5-dimethyl-2H...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(F)c1
Show InChI InChI=1S/C12H12FN3O/c1-7-10(12(17)16(2)15-7)11(14)8-4-3-5-9(13)6-8/h3-6,14-15H,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019919
PNG
(CHEMBL300248 | CHEMBL3144848 | N-[(3-Chloro-phenyl...)
Show SMILES Cc1[nH]n(C)c(=O)c1\C(=N\C(=O)C(F)(F)F)c1cccc(Cl)c1
Show InChI InChI=1S/C14H11ClF3N3O2/c1-7-10(12(22)21(2)20-7)11(19-13(23)14(16,17)18)8-4-3-5-9(15)6-8/h3-6,20H,1-2H3/b19-11+
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50019912
PNG
(4-[(4-Fluoro-phenyl)-imino-methyl]-2,5-dimethyl-2H...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1ccc(F)cc1
Show InChI InChI=1S/C12H12FN3O/c1-7-10(12(17)16(2)15-7)11(14)8-3-5-9(13)6-4-8/h3-6,14-15H,1-2H3
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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]-haloperidol from rat striatal membranes.


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50019913
PNG
(4-[(3-Chloro-phenyl)-imino-methyl]-2,5-dimethyl-2H...)
Show SMILES Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1
Show InChI InChI=1S/C12H12ClN3O/c1-7-10(12(17)16(2)15-7)11(14)8-4-3-5-9(13)6-8/h3-6,14-15H,1-2H3
UniProtKB/SwissProt

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Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Affinity for displacement of [3H]-clonidine labeled Dopamine receptor D1


J Med Chem 30: 1807-12 (1987)


Article DOI: 10.1021/jm00393a021
BindingDB Entry DOI: 10.7270/Q29K497N
More data for this
Ligand-Target Pair
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