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Compile Data Set for Download or QSAR

Found 449 hits with Last Name = 'iwasawa' and Initial = 'y'   
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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50181395
PNG
(1-benzyl-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pip...)
Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)[C@H]1CCCN1Cc1ccccc1
Show InChI InChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50181392
PNG
((R)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-...)
Show SMILES O=C(NCCCN1CCC2(CC1)OCc1ccccc21)[C@H]1CCCN1Cc1ccccc1
Show InChI InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM50181395
PNG
(1-benzyl-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pip...)
Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)[C@H]1CCCN1Cc1ccccc1
Show InChI InChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)


Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50181392
PNG
((R)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-...)
Show SMILES O=C(NCCCN1CCC2(CC1)OCc1ccccc21)[C@H]1CCCN1Cc1ccccc1
Show InChI InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene synthetase


(Homo sapiens (Human))
BDBM50285068
PNG
((S)-2-{[(1S,2S)-3-(3,4-Dichloro-phenyl)-2-(2-fluor...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20-,22+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene synthase (SQS) obtained from HepG2 cells


Bioorg Med Chem Lett 6: 463-466 (1996)


Article DOI: 10.1016/0960-894X(96)00033-9
BindingDB Entry DOI: 10.7270/Q2MG7PG7
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50285068
PNG
((S)-2-{[(1S,2S)-3-(3,4-Dichloro-phenyl)-2-(2-fluor...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20-,22+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50098624
PNG
(1-Cyclooct-1-enylmethyl-4-[(2,7-dichloro-9H-xanthe...)
Show InChI InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;/t24-,34?;
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n/an/a 0.580n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against I-Eotaxin binding to human CCR3 receptors


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50239749
PNG
(2-(4-(6-chloro-2-(3-methylpentan-3-ylthio)-3H-benz...)
Show SMILES CCC(C)(CC)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C19H29ClN4OS/c1-4-19(3,5-2)26-18-21-15-12-14(20)17(13-16(15)22-18)24-8-6-23(7-9-24)10-11-25/h12-13,25H,4-11H2,1-3H3,(H,21,22)
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n/an/a 0.660n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50403481
PNG
(CHEMBL2115091)
Show SMILES C[C@H](NC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20+,22+/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)


Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098624
PNG
(1-Cyclooct-1-enylmethyl-4-[(2,7-dichloro-9H-xanthe...)
Show InChI InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;/t24-,34?;
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n/an/a 0.730n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50239749
PNG
(2-(4-(6-chloro-2-(3-methylpentan-3-ylthio)-3H-benz...)
Show SMILES CCC(C)(CC)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C19H29ClN4OS/c1-4-19(3,5-2)26-18-21-15-12-14(20)17(13-16(15)22-18)24-8-6-23(7-9-24)10-11-25/h12-13,25H,4-11H2,1-3H3,(H,21,22)
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n/an/a 1.20n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50285065
PNG
((S)-2-{[(1S,2S)-2-Biphenyl-4-yl-3-(3,4-dichloro-ph...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H27Cl2NO5/c1-17(31-26(32)15-22(28(35)36)16-27(33)34)23(13-18-7-12-24(29)25(30)14-18)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h2-12,14,17,22-23H,13,15-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t17-,22-,23+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)


Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50083230
PNG
(1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O
Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373360
PNG
(CHEMBL263917)
Show SMILES CC1(CCCCC1)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C20H29ClN4OS/c1-20(5-3-2-4-6-20)27-19-22-16-13-15(21)18(14-17(16)23-19)25-9-7-24(8-10-25)11-12-26/h13-14,26H,2-12H2,1H3,(H,22,23)
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n/an/a 1.80n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373360
PNG
(CHEMBL263917)
Show SMILES CC1(CCCCC1)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C20H29ClN4OS/c1-20(5-3-2-4-6-20)27-19-22-16-13-15(21)18(14-17(16)23-19)25-9-7-24(8-10-25)11-12-26/h13-14,26H,2-12H2,1H3,(H,22,23)
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n/an/a 1.80n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098636
PNG
(1-Cyclooct-1-enylmethyl-4-[(2,7-dibromo-9H-xanthen...)
Show SMILES CC[N+]1(C\C2=C\CCCCCC2)CCC(CC1)NC(=O)C1c2cc(Br)ccc2Oc2ccc(Br)cc12 |t:4,(7.53,2.69,;6.21,1.9,;6.21,.35,;7.56,-.4,;9.14,.28,;10.55,-.32,;11.96,.28,;12.57,1.69,;11.96,3.14,;10.55,3.72,;9.14,3.12,;8.53,1.69,;4.86,1.11,;3.55,.35,;3.45,-1.39,;4.89,-1.96,;6.24,-1.17,;2.1,-2.16,;.88,-1.17,;.88,.35,;-.44,-1.96,;-1.76,-1.17,;-1.76,.35,;-3.11,1.12,;-3.11,2.69,;-4.46,.35,;-4.42,-1.2,;-3.11,-1.96,;-3.14,-3.5,;-1.79,-4.27,;-1.79,-5.79,;-.47,-6.57,;.88,-5.82,;2.2,-6.59,;.88,-4.28,;-.44,-3.5,)|
Show InChI InChI=1S/C30H36Br2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+
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n/an/a 1.90n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293856
PNG
(1-(2,2-dimethyl-1,3-dioxan-5-yl)-3-{[1S,3R,6S)-2,1...)
Show SMILES OC[C@@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20-,21-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
BindingDB Entry DOI: 10.7270/Q2V98835
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098641
PNG
(1-Cyclooct-1-enylmethyl-1-ethyl-4-[(9H-xanthene-9-...)
Show SMILES CC[N+]1(C\C2=C\CCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |t:4,(7.65,-27.47,;6.33,-28.27,;6.35,-29.81,;7.68,-30.58,;9.25,-29.88,;10.66,-30.48,;12.1,-29.88,;12.68,-28.47,;12.1,-27.02,;10.66,-26.45,;9.25,-27.05,;8.66,-28.47,;5,-29.05,;3.67,-29.81,;3.57,-31.55,;5.04,-32.12,;6.38,-31.32,;2.22,-32.32,;1.03,-31.32,;1.01,-29.81,;-.31,-32.12,;-.31,-33.66,;1.01,-34.44,;1.01,-35.97,;-.34,-36.71,;-1.66,-35.94,;-1.66,-34.43,;-3,-33.66,;-2.97,-32.12,;-4.29,-31.36,;-4.32,-29.81,;-2.97,-29.04,;-1.63,-29.81,;-1.63,-31.32,)|
Show InChI InChI=1S/C30H38N2O2/c1-2-32(22-23-12-6-4-3-5-7-13-23)20-18-24(19-21-32)31-30(33)29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29/h8-12,14-17,24,29H,2-7,13,18-22H2,1H3/p+1/b23-12+
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n/an/a 2n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373365
PNG
(CHEMBL258710)
Show SMILES CCC(CC)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCNCC1
Show InChI InChI=1S/C16H23ClN4S/c1-3-11(4-2)22-16-19-13-9-12(17)15(10-14(13)20-16)21-7-5-18-6-8-21/h9-11,18H,3-8H2,1-2H3,(H,19,20)
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n/an/a 2.10n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50083230
PNG
(1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O
Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound in CHO cells stably expressing cloned human Opioid receptor like 1 by displacing radioligand [125I]-Tyr14-nociceptin


J Med Chem 42: 5061-3 (2000)


BindingDB Entry DOI: 10.7270/Q2MC8Z69
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293857
PNG
(1-(1,3-dihydroxypropan-2-yl)-3-(1-((1R,3S,4S)-spir...)
Show SMILES OCC(CO)n1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-15-20(16-30)28-23-4-2-1-3-22(23)27(24(28)31)19-7-11-26(12-8-19)14-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,21-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
BindingDB Entry DOI: 10.7270/Q2V98835
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50083230
PNG
(1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O
Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
BindingDB Entry DOI: 10.7270/Q2V98835
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
BindingDB Entry DOI: 10.7270/Q2V98835
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50083230
PNG
(1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O
Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098651
PNG
(1-Cyclooct-1-enylmethyl-1-methyl-4-[(9H-xanthene-9...)
Show InChI InChI=1S/C29H36N2O2.HI/c1-31(21-22-11-5-3-2-4-6-12-22)19-17-23(18-20-31)30-29(32)28-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)28;/h7-11,13-16,23,28H,2-6,12,17-21H2,1H3;1H/b22-11+;
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Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50288819
PNG
((R)-4-[(E)-(1S,2S)-2-(3,4-Dichloro-benzyl)-1-methy...)
Show SMILES C[C@@H](CC(O)=O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C28H29Cl2NO3/c1-18(14-28(33)34)13-27(32)31-19(2)23(16-21-9-12-25(29)26(30)17-21)11-8-20-7-10-22-5-3-4-6-24(22)15-20/h3-12,15,17-19,23H,13-14,16H2,1-2H3,(H,31,32)(H,33,34)/b11-8+/t18-,19+,23-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene synthase (SQS) obtained from HepG2 cells


Bioorg Med Chem Lett 6: 463-466 (1996)


Article DOI: 10.1016/0960-894X(96)00033-9
BindingDB Entry DOI: 10.7270/Q2MG7PG7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373362
PNG
(CHEMBL263919)
Show SMILES CCC(C)(C)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C18H27ClN4OS/c1-4-18(2,3)25-17-20-14-11-13(19)16(12-15(14)21-17)23-7-5-22(6-8-23)9-10-24/h11-12,24H,4-10H2,1-3H3,(H,20,21)
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50186373
PNG
(CHEMBL424696 | N-(5-(2-(cyclohexyloxy)pyrimidin-4-...)
Show SMILES C1CCC(CC1)Oc1nccc(n1)-c1cnc(Nc2ccccn2)s1
Show InChI InChI=1S/C18H19N5OS/c1-2-6-13(7-3-1)24-17-20-11-9-14(22-17)15-12-21-18(25-15)23-16-8-4-5-10-19-16/h4-5,8-13H,1-3,6-7H2,(H,19,21,23)
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n/an/a 2.5n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK9


Bioorg Med Chem Lett 16: 3751-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.048
BindingDB Entry DOI: 10.7270/Q2N29WK0
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098628
PNG
(1-Cyclooct-1-enylmethyl-1-propyl-4-[(9H-xanthene-9...)
Show SMILES CCC[N+]1(C\C2=C\CCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |t:5,(8.83,-27.51,;8.85,-29.05,;7.53,-29.84,;7.54,-31.38,;8.89,-32.15,;10.45,-31.45,;11.87,-32.05,;13.28,-31.45,;13.88,-30.04,;13.28,-28.6,;11.87,-28.02,;10.45,-28.62,;9.85,-30.04,;6.2,-30.62,;4.88,-31.38,;4.78,-33.12,;6.23,-33.69,;7.57,-32.9,;3.44,-33.89,;2.22,-32.9,;2.21,-31.38,;.91,-33.69,;.91,-35.22,;2.22,-36,;2.22,-37.53,;.88,-38.28,;-.45,-37.51,;-.44,-35.99,;-1.78,-35.22,;-1.76,-33.69,;-3.08,-32.93,;-3.1,-31.38,;-1.75,-30.61,;-.42,-31.38,;-.42,-32.9,)|
Show InChI InChI=1S/C31H40N2O2/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30/h8-12,14-17,25,30H,2-7,13,18-23H2,1H3/p+1/b24-12+
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n/an/a 2.80n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098633
PNG
(1-Cyclooctylmethyl-4-[(2,7-dibromo-9H-xanthene-9-c...)
Show InChI InChI=1S/C31H40Br2N2O2.HI/c1-2-16-35(21-22-8-6-4-3-5-7-9-22)17-14-25(15-18-35)34-31(36)30-26-19-23(32)10-12-28(26)37-29-13-11-24(33)20-27(29)30;/h10-13,19-20,22,25,30H,2-9,14-18,21H2,1H3;1H
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n/an/a 3.10n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50285069
PNG
((S)-2-{[(1S,2S)-2-Biphenyl-4-yl-3-(4-chloro-phenyl...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H28ClNO5/c1-18(30-26(31)16-23(28(34)35)17-27(32)33)25(15-19-7-13-24(29)14-8-19)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14,18,23,25H,15-17H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t18-,23-,25+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)


Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50239745
PNG
(2-(4-(6-chloro-2-(pentan-3-ylthio)-3H-benzo[d]imid...)
Show SMILES CCC(CC)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C18H27ClN4OS/c1-3-13(4-2)25-18-20-15-11-14(19)17(12-16(15)21-18)23-7-5-22(6-8-23)9-10-24/h11-13,24H,3-10H2,1-2H3,(H,20,21)
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098648
PNG
(1-Cyclooctylmethyl-4-[(2,7-dibromo-9H-xanthene-9-c...)
Show InChI InChI=1S/C30H38Br2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h10-13,18-19,21,24,29H,2-9,14-17,20H2,1H3;1H
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Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098637
PNG
(1-Cyclooctylmethyl-1-propyl-4-[(9H-xanthene-9-carb...)
Show SMILES CCC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(3.85,.09,;3.46,-1.42,;1.96,-1.83,;1.58,-3.31,;2.91,-4.08,;4.46,-3.4,;5.89,-3.98,;7.31,-3.4,;7.89,-1.96,;7.31,-.56,;5.89,.03,;4.46,-.56,;3.89,-1.99,;.24,-2.57,;-1.09,-3.31,;-1.08,-4.85,;.27,-5.62,;1.61,-4.85,;-2.39,-5.65,;-3.72,-4.88,;-3.74,-3.34,;-5.05,-5.65,;-6.37,-4.88,;-6.37,-3.34,;-7.71,-2.57,;-9.05,-3.34,;-9.03,-4.88,;-7.72,-5.65,;-7.71,-7.19,;-6.4,-7.95,;-6.41,-9.46,;-5.08,-10.25,;-3.74,-9.49,;-3.74,-7.95,;-5.05,-7.19,)|
Show InChI InChI=1S/C31H42N2O2/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30/h8-11,14-17,24-25,30H,2-7,12-13,18-23H2,1H3/p+1
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n/an/a 3.60n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50062250
PNG
(CHEMBL36407 | trisodium 5-[2-benzo[d][1,3]dioxol-5...)
Show SMILES C[C@@H]([C@H](C\C=C\c1nc2ccccc2o1)c1ccc2OCOc2c1)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(O[C@H]1C([O-])=O)(C([O-])=O)C([O-])=O
Show InChI InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/p-3/b12-6+/t21-,26-,32-,33+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase from rat brain


J Med Chem 41: 143-7 (1998)


Article DOI: 10.1021/jm970540f
BindingDB Entry DOI: 10.7270/Q23B5Z82
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50288818
PNG
((R)-4-[(1S,2S)-3-(3,4-Dichloro-phenyl)-2-(2-fluoro...)
Show SMILES C[C@@H](CC(O)=O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H28Cl2FNO3/c1-17(13-28(34)35)12-27(33)32-18(2)23(14-19-8-11-24(29)25(30)15-19)21-9-10-22(26(31)16-21)20-6-4-3-5-7-20/h3-11,15-18,23H,12-14H2,1-2H3,(H,32,33)(H,34,35)/t17-,18+,23-/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene synthase (SQS) obtained from HepG2 cells


Bioorg Med Chem Lett 6: 463-466 (1996)


Article DOI: 10.1016/0960-894X(96)00033-9
BindingDB Entry DOI: 10.7270/Q2MG7PG7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373364
PNG
(CHEMBL263903)
Show SMILES CCC(CC)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CC)CC1
Show InChI InChI=1S/C18H27ClN4S/c1-4-13(5-2)24-18-20-15-11-14(19)17(12-16(15)21-18)23-9-7-22(6-3)8-10-23/h11-13H,4-10H2,1-3H3,(H,20,21)
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n/an/a 3.90n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098627
PNG
(1-Cyclooctylmethyl-4-[(2,7-dibromo-9H-xanthene-9-c...)
Show SMILES C[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2cc(Br)ccc2Oc2ccc(Br)cc12 |(8.73,-24.46,;8.74,-26,;10.08,-26.77,;11.65,-26.09,;11.05,-24.67,;11.65,-23.24,;13.07,-22.65,;14.48,-23.24,;15.08,-24.67,;14.48,-26.08,;13.07,-26.67,;7.39,-25.26,;6.07,-26,;6.07,-27.54,;7.42,-28.31,;8.77,-27.54,;4.75,-28.31,;3.41,-27.54,;3.4,-26,;2.1,-28.31,;.77,-27.54,;.77,-26,;-.57,-25.23,;-.58,-23.69,;-1.91,-26,;-1.89,-27.56,;-.58,-28.31,;-.6,-29.85,;.75,-30.62,;.74,-32.13,;2.06,-32.93,;3.41,-32.16,;4.89,-32.56,;3.41,-30.64,;2.1,-29.85,)|
Show InChI InChI=1S/C29H36Br2N2O2/c1-33(19-20-7-5-3-2-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1
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n/an/a 3.90n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50062251
PNG
(CHEMBL285263 | trisodium 5-[2-benzo[d][1,3]dioxol-...)
Show SMILES C[C@@H]([C@H](C\C=C\c1nc2ccccc2o1)c1ccc2OCOc2c1)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(O[C@H]1C([O-])=O)(C([O-])=O)C([O-])=O
Show InChI InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/p-3/b12-6+/t21-,26-,32+,33+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase from rat brain


J Med Chem 41: 143-7 (1998)


Article DOI: 10.1021/jm970540f
BindingDB Entry DOI: 10.7270/Q23B5Z82
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50181374
PNG
(2-phenoxy-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pi...)
Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C29H32N2O2/c32-28(25-12-5-7-14-27(25)33-24-10-2-1-3-11-24)30-19-8-20-31-21-17-29(18-22-31)16-15-23-9-4-6-13-26(23)29/h1-7,9-14H,8,15-22H2,(H,30,32)
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n/an/a 4n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells


J Med Chem 49: 847-9 (2006)


Article DOI: 10.1021/jm0509851
BindingDB Entry DOI: 10.7270/Q2DJ5F78
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50186373
PNG
(CHEMBL424696 | N-(5-(2-(cyclohexyloxy)pyrimidin-4-...)
Show SMILES C1CCC(CC1)Oc1nccc(n1)-c1cnc(Nc2ccccn2)s1
Show InChI InChI=1S/C18H19N5OS/c1-2-6-13(7-3-1)24-17-20-11-9-14(22-17)15-12-21-18(25-15)23-16-8-4-5-10-19-16/h4-5,8-13H,1-3,6-7H2,(H,19,21,23)
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n/an/a 4.20n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 16: 3751-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.048
BindingDB Entry DOI: 10.7270/Q2N29WK0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373369
PNG
(CHEMBL259452)
Show SMILES CCC(CC)Sc1nc2cc(F)c(cc2[nH]1)N1CCNCC1
Show InChI InChI=1S/C16H23FN4S/c1-3-11(4-2)22-16-19-13-9-12(17)15(10-14(13)20-16)21-7-5-18-6-8-21/h9-11,18H,3-8H2,1-2H3,(H,19,20)
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n/an/a 4.70n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50297965
PNG
((R)-3-(1-(2-chloro-4-(hydroxymethyl)phenyl)ethoxy)...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-c1cnc2ccccn12)c1ccc(CO)cc1Cl |r|
Show InChI InChI=1S/C21H18ClN3O3S/c1-12(14-6-5-13(11-26)8-15(14)22)28-17-9-18(29-20(17)21(23)27)16-10-24-19-4-2-3-7-25(16)19/h2-10,12,26H,11H2,1H3,(H2,23,27)/t12-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PLK1


Bioorg Med Chem Lett 19: 4673-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.084
BindingDB Entry DOI: 10.7270/Q22R3RQG
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50062249
PNG
(CHEMBL285434 | trisodium 5-[2-benzo[d][1,3]dioxol-...)
Show SMILES C[C@@H]([C@H](C\C=C\c1nc2ccccc2o1)c1ccc2OCOc2c1)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(O[C@@H]1C([O-])=O)(C([O-])=O)C([O-])=O
Show InChI InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/p-3/b12-6+/t21-,26-,32+,33-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase from rat brain


J Med Chem 41: 143-7 (1998)


Article DOI: 10.1021/jm970540f
BindingDB Entry DOI: 10.7270/Q23B5Z82
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098642
PNG
(1-Butyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbo...)
Show SMILES CCCC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(1.45,-.52,;.14,-1.32,;.16,-2.86,;-1.16,-3.64,;-1.14,-5.18,;.2,-5.95,;1.76,-5.26,;1.17,-3.85,;1.76,-2.42,;3.19,-1.83,;4.6,-2.42,;5.2,-3.83,;4.6,-5.26,;3.19,-5.85,;-2.49,-4.44,;-3.81,-5.18,;-3.81,-6.72,;-2.46,-7.49,;-1.11,-6.72,;-5.12,-7.52,;-6.44,-6.75,;-6.47,-5.21,;-7.79,-7.52,;-7.79,-9.06,;-6.47,-9.83,;-6.47,-11.37,;-7.82,-12.13,;-9.13,-11.34,;-9.13,-9.83,;-10.45,-9.06,;-10.45,-7.52,;-11.76,-6.75,;-11.8,-5.21,;-10.45,-4.44,;-9.1,-5.21,;-9.1,-6.75,)|
Show InChI InChI=1S/C32H44N2O2/c1-2-3-21-34(24-25-13-7-5-4-6-8-14-25)22-19-26(20-23-34)33-32(35)31-27-15-9-11-17-29(27)36-30-18-12-10-16-28(30)31/h9-12,15-18,25-26,31H,2-8,13-14,19-24H2,1H3/p+1
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n/an/a 5n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50098626
PNG
(1-Cyclooctylmethyl-1-ethyl-4-[(9H-xanthene-9-carbo...)
Show SMILES CC[N+]1(CC2CCCCCCC2)CCC(CC1)NC(=O)C1c2ccccc2Oc2ccccc12 |(2.19,-1.52,;3.28,-2.61,;3.28,-4.15,;4.63,-4.92,;6.19,-4.23,;5.59,-2.82,;6.19,-1.39,;7.61,-.8,;9.03,-1.39,;9.63,-2.8,;9.03,-4.23,;7.61,-4.82,;1.94,-3.4,;.62,-4.15,;.62,-5.69,;1.97,-6.46,;3.32,-5.69,;-.69,-6.48,;-2.01,-5.71,;-2.04,-4.17,;-3.36,-6.48,;-4.67,-5.71,;-4.67,-4.17,;-6.02,-3.4,;-7.37,-4.17,;-7.34,-5.72,;-6.02,-6.48,;-6.02,-8.02,;-4.71,-8.79,;-4.71,-10.31,;-3.39,-11.08,;-2.04,-10.33,;-2.04,-8.8,;-3.36,-8.02,)|
Show InChI InChI=1S/C30H40N2O2/c1-2-32(22-23-12-6-4-3-5-7-13-23)20-18-24(19-21-32)31-30(33)29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29/h8-11,14-17,23-24,29H,2-7,12-13,18-22H2,1H3/p+1
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n/an/a 5.20n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.


J Med Chem 44: 1429-35 (2001)


BindingDB Entry DOI: 10.7270/Q2G73D0G
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50062249
PNG
(CHEMBL285434 | trisodium 5-[2-benzo[d][1,3]dioxol-...)
Show SMILES C[C@@H]([C@H](C\C=C\c1nc2ccccc2o1)c1ccc2OCOc2c1)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(O[C@@H]1C([O-])=O)(C([O-])=O)C([O-])=O
Show InChI InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/p-3/b12-6+/t21-,26-,32+,33-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase in competitive manner with respect to FPP (farnesyl diphosphate) at 0.6 microM FPP and 0.36 microM Ras peptide


J Med Chem 41: 143-7 (1998)


Article DOI: 10.1021/jm970540f
BindingDB Entry DOI: 10.7270/Q23B5Z82
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50373362
PNG
(CHEMBL263919)
Show SMILES CCC(C)(C)Sc1nc2cc(Cl)c(cc2[nH]1)N1CCN(CCO)CC1
Show InChI InChI=1S/C18H27ClN4OS/c1-4-18(2,3)25-17-20-14-11-13(19)16(12-15(14)21-17)23-7-5-22(6-8-23)9-10-24/h11-12,24H,4-10H2,1-3H3,(H,20,21)
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 3278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.054
BindingDB Entry DOI: 10.7270/Q2HT2Q57
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50083230
PNG
(1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O
Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Tyr14-nociceptin binding to human Opioid receptor like 1 (opioid receptor like 1) in CHO cells


J Med Chem 42: 5061-3 (2000)


BindingDB Entry DOI: 10.7270/Q2MC8Z69
More data for this
Ligand-Target Pair
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