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Compile Data Set for Download or QSAR

Found 170 hits with Last Name = 'delia' and Initial = 'd'   
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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286589
PNG
((S)-5-{(S)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m1/s1
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))
BDBM13211
PNG
((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1
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PubMed
25 -43.1 460n/an/an/an/a7.523



Universita degli Studi di Milano



Assay Description
Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...


Bioorg Med Chem 17: 5834-56 (2009)


Article DOI: 10.1016/j.bmc.2009.07.009
BindingDB Entry DOI: 10.7270/Q28W3BNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286584
PNG
((S)-5-{(S)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20-/m0/s1
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32n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286586
PNG
((R)-5-{(R)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20-/m1/s1
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35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))
BDBM13212
PNG
((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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PubMed
61 -40.9 530n/an/an/an/a7.523



Universita degli Studi di Milano



Assay Description
Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...


Bioorg Med Chem 17: 5834-56 (2009)


Article DOI: 10.1016/j.bmc.2009.07.009
BindingDB Entry DOI: 10.7270/Q28W3BNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286589
PNG
((S)-5-{(S)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m1/s1
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63n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286587
PNG
((R)-5-{(R)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20-/m1/s1
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87n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286580
PNG
((R)-5-{(S)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20+/m1/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286585
PNG
((S)-5-{(R)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20+/m0/s1
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145n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286591
PNG
((R)-5-{(S)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20+/m1/s1
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198n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM26205
PNG
((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(2-ami...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CCN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1
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PubMed
220 -37.6 250n/an/an/an/a7.522



University of Milano



Assay Description
Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...


J Mol Biol 384: 673-89 (2008)


Article DOI: 10.1016/j.jmb.2008.09.064
BindingDB Entry DOI: 10.7270/Q2NG4NZ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM26203
PNG
((3S,6S,7S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphe...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1
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PubMed
250 -37.3 270n/an/an/an/a7.522



University of Milano



Assay Description
Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...


J Mol Biol 384: 673-89 (2008)


Article DOI: 10.1016/j.jmb.2008.09.064
BindingDB Entry DOI: 10.7270/Q2NG4NZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286587
PNG
((R)-5-{(R)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20-/m1/s1
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260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286589
PNG
((S)-5-{(S)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m1/s1
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265n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286583
PNG
((R)-5-{(S)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20-/m0/s1
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270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286588
PNG
((S)-5-{(R)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20+/m0/s1
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340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286581
PNG
((S)-5-{(R)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20-/m1/s1
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390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM13211
PNG
((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1
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420 -36.0 460n/an/an/an/a7.522



University of Milano



Assay Description
Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...


J Mol Biol 384: 673-89 (2008)


Article DOI: 10.1016/j.jmb.2008.09.064
BindingDB Entry DOI: 10.7270/Q2NG4NZ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286581
PNG
((S)-5-{(R)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20-/m1/s1
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550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM26204
PNG
((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(amino...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1
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870 -34.2 970n/an/an/an/a7.522



University of Milano



Assay Description
Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...


J Mol Biol 384: 673-89 (2008)


Article DOI: 10.1016/j.jmb.2008.09.064
BindingDB Entry DOI: 10.7270/Q2NG4NZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286587
PNG
((R)-5-{(R)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20-/m1/s1
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1.78E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286580
PNG
((R)-5-{(S)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20+/m1/s1
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1.85E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286582
PNG
((S)-5-{(S)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20-/m0/s1
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2.25E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286588
PNG
((S)-5-{(R)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20+/m0/s1
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3.65E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286586
PNG
((R)-5-{(R)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20-/m1/s1
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4.85E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286583
PNG
((R)-5-{(S)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286585
PNG
((S)-5-{(R)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20+/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286591
PNG
((R)-5-{(S)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20+/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286581
PNG
((S)-5-{(R)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286586
PNG
((R)-5-{(R)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286585
PNG
((S)-5-{(R)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20+/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286580
PNG
((R)-5-{(S)-2-[Bis-((R)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20+/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286584
PNG
((S)-5-{(S)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286588
PNG
((S)-5-{(R)-2-[((R)-sec-Butyl)-((S)-sec-butyl)-amin...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16+,19-,20+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286582
PNG
((S)-5-{(S)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286590
PNG
((R)-5-{(R)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286582
PNG
((S)-5-{(S)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19-,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of 9 (2nM) binding to Opioid receptor kappa 1 of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50286583
PNG
((R)-5-{(S)-2-[Bis-((S)-sec-butyl)-amino]-1-hydroxy...)
Show SMILES CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
Show InChI InChI=1S/C21H33ClN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15-,16-,19+,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate


Bioorg Med Chem Lett 5: 589-592 (1995)


Article DOI: 10.1016/0960-894X(95)00077-7
BindingDB Entry DOI: 10.7270/Q2M908PK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401475
PNG
(CHEMBL2205248)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H86N12O12/c1-5-45(63-3)55(79)71-53-41(37-75)25-27-43-29-31-47(73(43)61(53)85)57(81)69-51(39-19-13-11-14-20-39)59(83)67-35-33-65-49(77)23-17-9-7-8-10-18-24-50(78)66-34-36-68-60(84)52(40-21-15-12-16-22-40)70-58(82)48-32-30-44-28-26-42(38-76)54(62(86)74(44)48)72-56(80)46(6-2)64-4/h11-16,19-22,41-48,51-54,63-64,75-76H,5-6,17-18,23-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t41-,42-,43+,44+,45+,46+,47+,48+,51+,52+,53+,54+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401484
PNG
(CHEMBL2204575)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCCCCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C68H92N10O8/c1-5-53(69-3)63(81)75-61-49(35-37-51-39-41-55(77(51)67(61)85)65(83)73-59(45-25-15-11-16-26-45)46-27-17-12-18-28-46)43-71-57(79)33-23-9-7-8-10-24-34-58(80)72-44-50-36-38-52-40-42-56(78(52)68(86)62(50)76-64(82)54(6-2)70-4)66(84)74-60(47-29-19-13-20-30-47)48-31-21-14-22-32-48/h11-22,25-32,49-56,59-62,69-70H,5-10,23-24,33-44H2,1-4H3,(H,71,79)(H,72,80)(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t49-,50-,51+,52+,53+,54+,55+,56+,61+,62+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401483
PNG
(CHEMBL2204574)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C70H88N10O8/c1-5-55(71-3)65(83)77-63-51(37-39-53-41-43-57(79(53)69(63)87)67(85)75-61(47-27-17-13-18-28-47)48-29-19-14-20-30-48)45-73-59(81)35-25-11-9-7-8-10-12-26-36-60(82)74-46-52-38-40-54-42-44-58(80(54)70(88)64(52)78-66(84)56(6-2)72-4)68(86)76-62(49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,51-58,61-64,71-72H,5-6,11-12,25-26,35-46H2,1-4H3,(H,73,81)(H,74,82)(H,75,85)(H,76,86)(H,77,83)(H,78,84)/t51-,52-,53+,54+,55+,56+,57+,58+,63+,64+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401493
PNG
(CHEMBL2205246)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C58H88N10O13/c1-5-43(59-3)51(71)65-49-39(35-69)19-21-41-23-25-45(67(41)57(49)77)53(73)63-47(37-15-9-7-10-16-37)55(75)61-27-13-29-79-31-33-81-34-32-80-30-14-28-62-56(76)48(38-17-11-8-12-18-38)64-54(74)46-26-24-42-22-20-40(36-70)50(58(78)68(42)46)66-52(72)44(6-2)60-4/h7-12,15-18,39-50,59-60,69-70H,5-6,13-14,19-36H2,1-4H3,(H,61,75)(H,62,76)(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401477
PNG
(CHEMBL2204567)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C67H95N13O12/c1-5-52(68-3)61(83)74-59-47(22-25-50-27-29-54(79(50)66(59)88)63(85)72-57(44-16-10-7-11-17-44)45-18-12-8-13-19-45)32-33-70-56(82)31-24-49-42-78(77-76-49)35-37-91-39-41-92-40-38-90-36-34-71-65(87)58(46-20-14-9-15-21-46)73-64(86)55-30-28-51-26-23-48(43-81)60(67(89)80(51)55)75-62(84)53(6-2)69-4/h7-21,42,47-48,50-55,57-60,68-69,81H,5-6,22-41,43H2,1-4H3,(H,70,82)(H,71,87)(H,72,85)(H,73,86)(H,74,83)(H,75,84)/t47-,48-,50+,51+,52+,53+,54+,55+,58+,59+,60+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50401489
PNG
(CHEMBL2204580)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCNc2c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c3ccccc3)c3ccccc3)c(=O)c2=O)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C68H86N12O10/c1-5-49(69-3)63(85)77-57-45(27-29-47-31-33-51(79(47)67(57)89)65(87)75-55(41-19-11-7-12-20-41)42-21-13-8-14-22-42)39-73-53(81)35-37-71-59-60(62(84)61(59)83)72-38-36-54(82)74-40-46-28-30-48-32-34-52(80(48)68(90)58(46)78-64(86)50(6-2)70-4)66(88)76-56(43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-26,45-52,55-58,69-72H,5-6,27-40H2,1-4H3,(H,73,81)(H,74,82)(H,75,87)(H,76,88)(H,77,85)(H,78,86)/t45-,46-,47+,48+,49+,50+,51+,52+,57+,58+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401485
PNG
(CHEMBL2204576)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)COCCOCCOCC(=O)NC[C@H]2CC[C@H]3CC[C@H](N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)C(=O)NC(c2ccccc2)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C66H88N10O11/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80)/t47-,48-,49+,50+,51+,52+,53+,54+,59+,60+/m1/s1
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Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401481
PNG
(CHEMBL2204572)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2cn(C[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c3ccccc3)c3ccccc3)nn2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C61H76N12O7/c1-5-46(62-3)56(75)67-53-42(27-29-44-31-33-49(72(44)60(53)79)58(77)65-51(38-19-11-7-12-20-38)39-21-13-8-14-22-39)35-64-55(74)48-37-71(70-69-48)36-43-28-30-45-32-34-50(73(45)61(80)54(43)68-57(76)47(6-2)63-4)59(78)66-52(40-23-15-9-16-24-40)41-25-17-10-18-26-41/h7-26,37,42-47,49-54,62-63H,5-6,27-36H2,1-4H3,(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,76)/t42-,43-,44+,45+,46+,47+,49+,50+,53+,54+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50401492
PNG
(CHEMBL2204582)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N12)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C56H84N10O10/c1-5-41(57-3)49(69)63-47-37(33-67)23-25-39-27-29-43(65(39)55(47)75)51(71)61-45(35-19-13-11-14-20-35)53(73)59-31-17-9-7-8-10-18-32-60-54(74)46(36-21-15-12-16-22-36)62-52(72)44-30-28-40-26-24-38(34-68)48(56(76)66(40)44)64-50(70)42(6-2)58-4/h11-16,19-22,37-48,57-58,67-68H,5-10,17-18,23-34H2,1-4H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Fondazione IRCCS Istituto Nazionale dei Tumori

Curated by ChEMBL


Assay Description
Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay


Bioorg Med Chem 20: 6709-23 (2012)


Article DOI: 10.1016/j.bmc.2012.09.041
BindingDB Entry DOI: 10.7270/Q2P84D2Z
More data for this
Ligand-Target Pair
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