Adenosine receptors |
A1R | (Wei et al., 2020) | 5N2S | Glide | 19K | Chemical supplier: ChemDiv (DL) | Ligands | 22 | 18 (11) | 82% (50%) | pKi = 7.13 |
A2AR | (Carlsson et al., 2010) | 3EML | DOCK | 1.4M | ZINC (LL) | Ligands | 20 | 7 | 35% | Ki = 200 nM |
A2AR | (Katritch et al., 2010) | 3EML | ICM | 4.3M | Molsoft Screenpub (DL) | Ligands | 56 | 23 | 41% | Ki = 32 nM |
A2AR | (Chen et al., 2013a) | 3EML | DOCK | 328K | ZINC (FL) | Ligands | 22 | 14 (4) | 64% (18%) | Ki = 2200 nM |
A2AR | (Rodriguez et al., 2015) | 3EML, 3QAK, 2YDO, 2YDV | DOCK | 6.7M | ZINC (LL) | Agonists | 20 | 9 | 45% | Ki = 16 nM |
A2AR | (Rodriguez et al., 2016) | 2YDO | DOCK | 7K | Virtual library (LL) | Agonists | 13 | 2 | 15% | Ki = 495 nM |
A2AR | (Lenselink et al., 2016a) | 4EIY | Glide | 2.5M | eMolecules (DL) | Ligands | 79 | 2 | 3% (1%) | 73% displ. at 10 µM |
A2AR MAO-B | (Jaiteh et al., 2018) | 3PWH, 2V61 | DOCK | 0.8M | ZINC (FL) | Multitarget ligands | 13 | 1 | 8% | Ki = 2700 nM (A2AR) IC50 = 5000 nM (MAO-B) |
| | | | | 4.6M | ZINC (LL) | 11 | 3 | 27% | Ki = 19 nM (A2AR) IC50 = 100 nM (MAO-B) |
A2AR | (Ballante et al., 2020) | 4EIY, 3PWH | DOCK | 40K | ZINC (LL, Dark chemical matter) | Selective ligands | 35 | 2 | 6% | Ki = 130 nM |
A2AR D2R | (Kampen et al., 2021) | 3PWH, homology model | DOCK | 11K | Virtual library (DL) | Multitarget ligands | 10 | 3 | 30% | Ki = 1.2 µM (A2AR) Ki = 0.9 µM (D2R) |
A2AR | (Tian et al., 2017) | 4EIY, 3PWH | Glide | 2.7M | Chemical supplier: ChemDiv (DL) | Ligands | 63 | 11 | 17% | Ki = 270 nM |
Adrenergic receptors (adrenoceptors) |
β2R | (Sabio et al., 2008) | 2RH1 | Glide | 400K | In-house (DL) | Ligands | 56 | 20 (19) | 36% (34%) | Ki = 0.114 nM |
| | | Glide | 4M | Commercial chemical suppliers (DL) | Ligands | 94 | 11 | 12% | Ki = 13.7 nM |
β2R | (Kolb et al., 2009) | 2RH1 | DOCK | 1M | ZINC (LL) | Ligands | 25 | 6 | 24% | Ki = 9 nM |
β2R | (Weiss et al., 2013) | 3P0G, 2RH1 | DOCK | 400K | ZINC (FL) | Agonist | 5 | 1 (0) | 20% (0%) | pKi = 3.9 |
| | | | 2.7M | ZINC (LL) | Agonists | 17 | 5 (2) | 29% (12%) | pKi = 7.7 |
β2R | (Kooistra et al., 2016) | 3P0G | PLANTS+ IFP | 109K | ZINC (FL, cationic) | Agonists | 34 | 18 (15) | 53% (44%) | pEC50 = 7.42 |
| | | PLANTS | 109K | ZINC (FL, cationic) | Agonists | 28 | 11 | 39% | pEC50 = 6.81 |
| | | PLANTS - IFP score | 109K | ZINC (FL, cationic) | Agonists | 36 | 16 (11) | 44% (31%) | pEC50 = 6.43 |
β2R | (Scharf et al., 2019) | 3SN6, 4LDL, 3NY9, 2RH1 | DOCK | 3.7M | ZINC (LL) | Agonists | 19 | 8 | 42% | pKD = 6.3 |
β2R | (Chevillard et al., 2019) | 2RH1, 4LDE | FRED | 77K | Virtual library (DL) | Ligands | 127 | 12 (3) | 9% (2%) | KD = 1.01 µM |
β2R | (Scharf et al., 2020) | 3NY9, 2RH1 | DOCK | 3.7M | ZINC (LL) | Ligands | 27 | 1 | 4% | pKi = 7 |
Chemokine receptors |
CXCR4 (CXCR3) | (Schmidt et al., 2015) | 3ODU (homology model) | DOCK | 2.4M | ZINC (LL) | Selective ligands | 6 | 3 | 50% | pKB = 7.18 |
CXCR4 CXCR3 | | 3ODU homology model | DOCK | 2.4M | ZINC (LL) | Multitarget ligands | 4 | 2 | 50% | pKB = 7.30 |
CXCR4 | (Mysinger et al., 2012b) | 3ODU | DOCK | 4.2M | ZINC (LL) | Ligands | 23 | 4 (1) | 17% (4%) | Ki = 0.31 µM |
CXCR4 | (Mishra et al., 2016) | 3ODU | Surflex/ Glide | 13K | Chemical supplier: Chembridge (DL, GPCR focused) | Ligands | 9 | 3 (2) | 33% (22%) | IC50 = 1 µM |
CXCR4 | (Adlere et al., 2019) | 3ODU | PLANTS | 53K | Selected chemical suppliers (FL, di-cationic) | Ligands | 23 | 4 (1) | 17% (4%) | pIC50 = 5 |
Dopamine receptors |
D3R | (Carlsson et al., 2011) | 3PBL | DOCK | 3.6M | ZINC (LL) | Ligands | 25 | 5 | 20% | Ki = 0.3 µM |
D3R | (Lane et al., 2013) | 3PBL | ICM | 4.1M | Molsoft Screenpub (DL) | Ligands | 25 | 14 | 56% | pKi = 7.12 |
D3R | | 3PBL Dopamine modeled in binding site | ICM | 4.1M | Molsoft Screenpub (DL) | Allosteric ligands | 25 | 8 | 32% | pKi = 6.52 |
D3R | (Vass et al., 2014b) | 3PBL | GLIDE | 13K | In-house (FL) | Ligands | 50 | 9 (3) | 18% (6%) | Ki = 0.5 µM |
D3R | | 3PBL MD snapshots | GLIDE | 13K | In-house (FL) | Ligands | 56 | 18 (6) | 32% (11%) | Ki = 0.17 µM |
D4R | (Wang et al., 2017) | 5WIU | DOCK | 600K | ZINC (LL, cationic) | Selective ligands | 10 | 2 | 20% | Ki = 0.84 µM |
D4R | (Lyu et al., 2019) | 5WIU | DOCK | 138M | ZINC (LL) | Ligands (selection by visual inspection) | 124 | 32 | 26% | Ki = 18.4 nM |
D4R | | | DOCK | Ligands (selection by docking score only) | | | 114 | 26 | 23% | Ki = 80 nM |
D4R | (Ballante et al., 2020) | 5WIU | DOCK | 40K | ZINC (LL, Dark chemical matter) | Selective ligands | 18 | 2 | 11% | Ki = 420 nM |
Free fatty acid receptors |
FFA1R | (Lückmann et al., 2019) | 4PHU MD snapshots | Surflex/ ICM | 13M | ZINC (DL) | Allosteric ligands | 99 | 1 | 1% | pEC50 = 5.19 |
Histamine receptors |
H1R | (de Graaf et al., 2011) | 3RZE | PLANTS+ IFP score | 109K | ZINC (FL, cationic) | Ligands | 26 | 19 (17) | 73% (65%) | pKi = 8.20 |
H1R | (Kooistra et al., 2016) | 3RZE | PLANTS: PLANT score | 109K | ZINC (FL, cationic) | Ligands | 33 | 15 (13) | 45% (39%) | pKi = 8.20 |
| | | PLANTS: IFP score | 109K | | | 33 | 20 (19) | 61% (58%) | pKi = 7.05 |
Leukotriene receptors |
CysLT1R | (Sadybekov et al., 2020) | 6RZ4 | ICM-Pro | 115M | Chemical supplier: Enamine (DL, LL) | Selective ligands | 71 | 5 | 7% | Ki = 0.22 µM |
CysLT2R | (Sadybekov et al., 2020) | 6RZ6 | ICM-Pro | 115M | Chemical supplier: Enamine (DL, LL) | Selective ligands | 68 | 1 | 1% | Ki = 6.46 µM |
Melatonin receptors |
MT1R | (Stein et al., 2020) | 6ME3 | DOCK | 150M | ZINC (LL) | Ligands | 38 | 15 (13) | 39% (34%) | pEC50 = 9 |
MT1R | (Patel et al., 2020) | 6ME3 | ICM | 8.4M | ZINC (FL) | Ligands | 37 | 4 (0) | 11% (0%) | pKi = 4.58 |
MT2R | | 6ME6 | | | | | 39 | 10 | 26% | pKi = 7.63 |
Muscarinic (acetylcholine) receptors |
M2R | (Kruse et al., 2013) | 3UON | DOCK | 3.1M | ZINC (FL / LL) | Ligands | 18 | 11 (6) | 61% (33%) | Ki = 390 nM |
M3R (M2R) | | 4DAJ (3UON) | | | | Selective ligands | 16 | 8 (6) | 50% (38%) | Ki = 780 nM |
M2R | (Fish et al., 2017) | 4MQS | DOCK | 2.2M | ZINC (FL) | Agonists | 10 | 7 (1) | 70% (10%) | Ki = 6.0 µM |
M2R | (Korczynska et al., 2018) | 3UON | DOCK | 4.6M | ZINC (LL) | Allosteric ligands | 13 | 3 | 23% | pKB = 5.35 |
Neurotensin receptors |
NTS1R | (Ranganathan et al., 2017) | 4BUO | DOCK | 0.5M | ZINC (FL) | Ligands | 25 | 8 (0) | 32% (0%) | KD ∼ 0.2–0.3 mM |
| | | | 1.8M | ZINC (LL) | Ligands | 27 | 5 (3) | 19% (11%) | KD = 1.2 µM |
Opioid receptors |
KOR | (Negri et al., 2013) | 4DJH | DOCK | 4.5M | ZINC (LL) | Selective ligands | 22 | 4 (0) | 18% (0%) | Ki = 130 µM |
MOR | (Manglik et al., 2016) | 4DKL | DOCK | 3M | ZINC (LL) | Ligands | 23 | 7 (6) | 30% (26%) | Ki = 2.3 μM |
KOR | (Zheng et al., 2017) | 4DJH | ICM | 4.5M | Selected chemical suppliers (DL) | Ligands | 43 | 14 | 33% | pKi = 6.82 |
KOR (MOR) | (Weiss et al., 2018) | 4DJH (4DKL) | DOCK | 3M | ZINC (LL) | Selective ligands | 22 | 9 (6) | 41% (27%) | Ki = 1810 nM |
Orexin receptors |
OX2R | (Gunera et al., 2020) | 4S0V | HYBRID, DOCK | 11.3M | ZINC (DL) | Ligands | 43 | 11 (4) | 26% (9%) | pKi = 5.55 |
OX2R (OX1R) | | 4S0V (4ZJ8) | HYBRID, DOCK | 11.3M | ZINC (DL) | Selective ligands | 25 | 6 (1) | 24% (4%) | pKi = 5.80 |
Serotonin (5-hydroxytryptamine, 5-HT) receptors |
5-HT1BR (5-HT2BR) | (Rodriguez et al., 2014) | 4IAR (4IB4) | DOCK | 1.3M | ZINC (LL, cationic) | Selective ligands | 22 | 11 | 50% | Ki = 0.03 µM |
5-HT2BR (5-HT1BR) | (Rataj et al., 2018) | 4IB4, 4NC3 (4IAQ, 4IAR) | Glide | 25K | Mcule (DL, Machine learning) | Selective ligands | 9 | 3 | 33% | Ki = 0.3 nM |
Smoothened |
SMO | (Lacroix et al., 2016) | 4JKV | DOCK | 3.2M | ZINC (LL) | Ligands | 21 | 4 (1) | 19% (5%) | IC50 = 5.3 µM |
SMO | (Lu et al., 2018) | 4JKV, 4QIM | Glide | >1M | Chemical supplier: ChemDiv (DL) | Ligands | 21 | 6 | 29% | IC50 = 47 nM |