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Compile Data Set for Download or QSAR

Found 51 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50018804   
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
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
PDB

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0.600n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50156941
PNG
(CHEMBL3793438)
Show SMILES C(Oc1ccccc1)[C@@H]1CN(Cc2ccc3[nH]ccc3c2)CCO1 |r|
Show InChI InChI=1S/C20H22N2O2/c1-2-4-18(5-3-1)24-15-19-14-22(10-11-23-19)13-16-6-7-20-17(12-16)8-9-21-20/h1-9,12,19,21H,10-11,13-15H2/t19-/m0/s1
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3.30n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612761
PNG
(CHEMBL3905761)
Show SMILES Fc1ccc2c(CN3CCC(F)(F)[C@H](CCc4ccccc4)C3)c[nH]c2c1 |r|
PDB

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3.5n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50156950
PNG
(CHEMBL3793910)
Show SMILES COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F |r|
Show InChI InChI=1S/C19H22FNO3/c1-22-19-8-7-15(11-18(19)20)12-21-9-10-23-17(13-21)14-24-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m0/s1
PDB

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5n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612764
PNG
(CHEMBL5282085)
Show SMILES Cn1ncc2cc(CN3CCO[C@H](COc4ccc(F)c(F)c4)C3)ccc12 |r|
PDB

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28n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612772
PNG
(CHEMBL5270824)
Show SMILES Fc1ccc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)cc1F |r|
PDB

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91n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599874
PNG
(CHEMBL5190239)
Show SMILES Cc1nc(CN2CCC(CC2)OCc2ccc(Cl)c(F)c2)c2ccccn12
PDB

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96n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599893
PNG
(CHEMBL5172055)
Show SMILES Cc1cc(NC(=O)CN2CCC(CC2)OCc2ccc(F)c(F)c2)ccc1F
PDB

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121n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599868
PNG
(CHEMBL5196102)
Show SMILES Fc1cc(COC2CCN(Cc3cn4ccccc4n3)CC2)ccc1Cl
PDB

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134n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599848
PNG
(CHEMBL5182191)
Show SMILES COc1ccc(CN2CCC[C@@H](C2)OCc2ccc(F)c(C)c2)cc1F |r|
PDB

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135n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599888
PNG
(CHEMBL5170670)
Show SMILES Fc1ccc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)cc1F
PDB

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149n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599869
PNG
(CHEMBL5206427)
Show SMILES Fc1cc(COC2CCN(Cc3ncc4ccccn34)CC2)ccc1Cl
PDB

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158n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599864
PNG
(CHEMBL5189986)
Show SMILES Cc1ccc(CN2CCC[C@@H](C2)OCc2ccc(F)c(C)c2)cc1 |r|
PDB

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165n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612768
PNG
(CHEMBL5270836)
Show SMILES Cc1csc(OC[C@@H]2CN(Cc3cc4ccc(Cl)cc4[nH]3)CCO2)n1 |r|
PDB

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169n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599885
PNG
(CHEMBL5201507)
Show SMILES Cn1ncc2cc(CN3CCC(CC3)OCc3ccc(Cl)c(F)c3)ccc12
PDB

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170n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599867
PNG
(CHEMBL5179198)
Show SMILES FC(F)(F)c1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)c1
PDB

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175n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599886
PNG
(CHEMBL5175548)
Show SMILES Cn1ncc2cc(CN3CCC(CC3)OCc3cccc(c3)C(F)(F)F)ccc12
PDB

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201n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599846
PNG
(CHEMBL5207898)
Show SMILES COc1ccc(CN2CCC[C@@H](C2)OCc2cccc(F)c2)cc1F |r|
PDB

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206n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599870
PNG
(CHEMBL5195130)
Show SMILES FC(F)(F)c1cccc(COC2CCN(Cc3ncc4ccccn34)CC2)c1
PDB

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208n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599889
PNG
(CHEMBL5193761)
Show SMILES FC(F)(F)c1cccc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)c1
PDB

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211n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599871
PNG
(CHEMBL5174731)
Show SMILES Fc1ccc(COC2CCN(Cc3ncc4ccccn34)CC2)cc1F
PDB

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215n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599850
PNG
(CHEMBL5187429)
Show SMILES COc1ccc(CN2CCC[C@@H](C2)OCc2ccc(C)cc2)cc1F |r|
PDB

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241n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612783
PNG
(CHEMBL5274285)
Show SMILES Fc1ccc(CN2CCCC22CCN(Cc3cc4ccc(Cl)cc4[nH]3)C2)cc1F
PDB

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268n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599884
PNG
(CHEMBL5209344)
Show SMILES Cn1ncc2cc(CN3CCC(CC3)OCc3ccc(F)c(F)c3)ccc12
PDB

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276n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599890
PNG
(CHEMBL5204764)
Show SMILES Cc1c(Cl)cccc1NC(=O)CN1CCC(CC1)OCc1ccc(F)c(F)c1
PDB

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299n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599873
PNG
(CHEMBL5179459)
Show SMILES Cc1nc(CN2CCC(CC2)OCc2cccc(c2)C(F)(F)F)c2ccccn12
PDB

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309n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599861
PNG
(CHEMBL5171398)
Show SMILES Cc1cccc(CO[C@H]2CCCN(Cc3cc4ccc(Cl)cc4[nH]3)C2)n1 |r|
PDB

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319n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612770
PNG
(CHEMBL5280960)
Show SMILES Cc1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)n1
PDB

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320n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599887
PNG
(CHEMBL5171772)
Show SMILES Fc1cc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)ccc1Cl
PDB

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323n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599866
PNG
(CHEMBL5208124)
Show SMILES Fc1ccc(COC2CCN(Cc3cn4ccccc4n3)CC2)cc1F
PDB

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338n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599851
PNG
(CHEMBL5199649)
Show SMILES COc1ccc(CN2CCC[C@@H](C2)OCc2ccccc2C)cc1F |r|
PDB

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343n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612762
PNG
(CHEMBL5269361)
Show SMILES Fc1ccc(OC[C@@H]2CN(Cc3ccc4[nH]cnc4c3)CCO2)cc1F |r|
PDB

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426n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599892
PNG
(CHEMBL5199815)
Show SMILES Cc1c(Cl)cccc1NC(=O)CN1CCC(CC1)OCc1ccc(Cl)c(F)c1
PDB

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441n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599875
PNG
(CHEMBL5179340)
Show SMILES Cc1nc(CN2CCC(CC2)OCc2ccc(F)c(F)c2)c2ccccn12
PDB

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478n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612765
PNG
(CHEMBL5279686)
Show SMILES Cc1csc(OC[C@@H]2CN(Cc3ccc4n(C)ncc4c3)CCO2)n1 |r|
PDB

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557n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599882
PNG
(CHEMBL5198353)
Show SMILES Fc1cc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)ccc1Cl
PDB

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580n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599879
PNG
(CHEMBL5181334)
Show SMILES Cn1cnc2cc(CN3CCC(CC3)OCc3cccc(c3)C(F)(F)F)ccc12
PDB

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640n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599857
PNG
(CHEMBL5173767)
Show SMILES FC(F)(F)Oc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1 |r|
PDB

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646n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599883
PNG
(CHEMBL5196213)
Show SMILES FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)c1
PDB

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860n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599863
PNG
(CHEMBL5174753)
Show SMILES Cc1ccc(CO[C@H]2CCCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
PDB

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1.01E+3n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599849
PNG
(CHEMBL5184607)
Show SMILES COc1ccc(CN2CCC[C@H](C2)OCc2ccc(F)c(C)c2)cc1F |r|
PDB

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1.05E+3n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599891
PNG
(CHEMBL5193214)
Show SMILES Cc1c(Cl)cccc1NC(=O)CN1CCC(CC1)OCc1cccc(c1)C(F)(F)F
PDB

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1.16E+3n/an/an/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599876
PNG
(CHEMBL5187721)
Show SMILES Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
PDB

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1.16E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599853
PNG
(CHEMBL5188602)
Show SMILES Fc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1 |r|
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1.21E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599880
PNG
(CHEMBL5173368)
Show SMILES Cn1cnc2cc(CN3CCC(CC3)OCc3ccc(F)c(F)c3)ccc12
PDB

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1.40E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612785
PNG
(CHEMBL5270705)
Show SMILES Cc1csc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)n1 |r|
PDB

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1.56E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612777
PNG
(CHEMBL5288366)
Show SMILES Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)C1
PDB

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1.70E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599881
PNG
(CHEMBL5203807)
Show SMILES Fc1ccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)cc1F
PDB

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1.73E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50599877
PNG
(CHEMBL5182602)
Show SMILES FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)c1
PDB

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1.80E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50612771
PNG
(CHEMBL5283077)
Show SMILES C(OC1CCN(Cc2cn3ccccc3n2)CC1)c1ccccn1
PDB

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2.29E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
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