PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2yly | 3.2 | 2,012 | SU4 | A | 1499 | ec50 | = | 101 | nM | -6.995679 | BindingDB | EC50=101nM | Q92731 | ESTROGEN RECEPTOR BETA | C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1 | 347.436 | 2.453 | 77.84 | 6 | 24 | 2 | 4 | 0.841334 |
2yly | 3.2 | 2,012 | SU4 | B | 1499 | ec50 | = | 101 | nM | -6.995679 | BindingDB | EC50=101nM | Q92731 | ESTROGEN RECEPTOR BETA | C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1 | 347.436 | 2.453 | 77.84 | 6 | 24 | 2 | 4 | 0.841334 |
2ym3 | 2.007 | 2,012 | YM3 | A | 1271 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | CCOC(=O)c1cnc2[nH]ncc2c1N1CCO[C@@H](C[NH3+])C1 | 306.346 | -0.4183 | 107.98 | 4 | 22 | 2 | 6 | 0.742938 |
2ym4 | 2.35 | 2,012 | 4YM | A | 1271 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCO[C@H](C[NH3+])C1 | 407.454 | 1.12038 | 131.77 | 5 | 30 | 2 | 7 | 0.605808 |
2ym5 | 2.03 | 2,012 | YM5 | A | 1271 | ic50 | = | 0.43 | uM | -6.366532 | MOAD | ic50=0.43uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | [NH3+]C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1 | 340.407 | 0.5643 | 101.91 | 4 | 25 | 3 | 5 | 0.644202 |
2ym6 | 2.01 | 2,012 | YM6 | A | 1271 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | [NH3+]C[C@@H]1CN(c2ncnc3[nH]c4cnccc4c23)CCO1 | 285.331 | -0.0468 | 94.57 | 2 | 21 | 2 | 5 | 0.688357 |
2ym7 | 1.81 | 2,012 | YM7 | A | 1272 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | N#Cc1cnc(Nc2cc(NCC3CC[NH2+]CC3)ncn2)cn1 | 311.373 | 0.26718 | 116.02 | 5 | 23 | 3 | 7 | 0.725283 |
2ym7 | 1.81 | 2,012 | YM7 | A | 1273 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | N#Cc1cnc(Nc2cc(NCC3CC[NH2+]CC3)ncn2)cn1 | 311.373 | 0.26718 | 116.02 | 5 | 23 | 3 | 7 | 0.725283 |
2ym8 | 2.07 | 2,012 | YM8 | A | 1271 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | C[C@H](C[NH+](C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N | 383.863 | 2.20528 | 88.16 | 6 | 27 | 2 | 6 | 0.678097 |
2ymd | 1.96 | 2,012 | SRO | G | 1213 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | F | 1214 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | E | 1213 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | D | 1214 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | J | 1213 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | B | 1212 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | A | 1213 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | H | 1206 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | C | 1213 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2ymd | 1.96 | 2,012 | SRO | I | 1213 | kd | = | 693 | uM | -3.159267 | MOAD | Kd=693.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2yme | 2.4 | 2,012 | CWB | B | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | A | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | D | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | C | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | J | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | E | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | F | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | G | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | H | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2yme | 2.4 | 2,012 | CWB | I | 1207 | kd | = | 343 | uM | -3.464706 | MOAD | Kd=343.0uM | Q8WSF8,Q8WSF8 | SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR | Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[N@H+]3C)c2ccccc21 | 313.425 | 0.9013 | 51.36 | 2 | 23 | 2 | 3 | 0.865481 |
2ymz | 1.75 | 2,013 | BGC-GAL | G | 1-2 | kd | = | 0.000167 | M | -3.778151 | MOAD | Ka=6000.0M^-1 | E1C0Z4 | GALECTIN 2 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2ymz | 1.75 | 2,013 | BGC-GAL | H | 1-2 | kd | = | 0.000167 | M | -3.778151 | MOAD | Ka=6000.0M^-1 | E1C0Z4 | GALECTIN 2 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2ynd | 1.89 | 2,014 | 646 | A | 1001 | ki | = | 32 | nM | -7.49485 | MOAD | Ki=32.0nM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 496.444 | 2.58994 | 96.73 | 5 | 32 | 2 | 6 | 0.566327 |
2ynd | 1.89 | 2,014 | 646 | B | 1001 | ki | = | 32 | nM | -7.49485 | MOAD | Ki=32.0nM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 496.444 | 2.58994 | 96.73 | 5 | 32 | 2 | 6 | 0.566327 |
2ynd | 1.89 | 2,014 | 646 | C | 1001 | ki | = | 32 | nM | -7.49485 | MOAD | Ki=32.0nM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 496.444 | 2.58994 | 96.73 | 5 | 32 | 2 | 6 | 0.566327 |
2yne | 1.72 | 2,014 | YNE | C | 1001 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1 | 424.55 | 2.99704 | 82.58 | 5 | 30 | 1 | 7 | 0.532556 |
2yne | 1.72 | 2,014 | YNE | B | 1001 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1 | 424.55 | 2.99704 | 82.58 | 5 | 30 | 1 | 7 | 0.532556 |
2yne | 1.72 | 2,014 | YNE | A | 1001 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1 | 424.55 | 2.99704 | 82.58 | 5 | 30 | 1 | 7 | 0.532556 |
2yof | 1.82 | 2,013 | 74W | A | 211 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O | 478.88 | 2.15222 | 108.38 | 4 | 31 | 4 | 6 | 0.498601 |
2yof | 1.82 | 2,013 | 74W | B | 211 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O | 478.88 | 2.15222 | 108.38 | 4 | 31 | 4 | 6 | 0.498601 |
2yof | 1.82 | 2,013 | 74W | C | 211 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O | 478.88 | 2.15222 | 108.38 | 4 | 31 | 4 | 6 | 0.498601 |
2yog | 1.5 | 2,013 | 74X | A | 211 | ki | = | 31 | uM | -4.508638 | MOAD | Ki=31.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O | 478.88 | 2.15222 | 108.38 | 4 | 31 | 4 | 6 | 0.498601 |
2yog | 1.5 | 2,013 | 74X | B | 211 | ki | = | 31 | uM | -4.508638 | MOAD | Ki=31.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O | 478.88 | 2.15222 | 108.38 | 4 | 31 | 4 | 6 | 0.498601 |
2yoh | 1.6 | 2,013 | WMJ | A | 211 | ki | = | 11 | uM | -4.958607 | MOAD | Ki=11.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O | 405.367 | 0.22332 | 168.59 | 5 | 29 | 4 | 8 | 0.407345 |
2yoh | 1.6 | 2,013 | WMJ | B | 211 | ki | = | 11 | uM | -4.958607 | MOAD | Ki=11.0uM | Q8I4S1 | THYMIDYLATE KINASE | Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O | 405.367 | 0.22332 | 168.59 | 5 | 29 | 4 | 8 | 0.407345 |
2yoj | 1.76 | 2,013 | 8Y6 | A | 1569 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | O92972 | RNA-DIRECTED RNA POLYMERASE | O=C([O-])c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F | 487.398 | 2.6693 | 136.81 | 4 | 36 | 2 | 7 | 0.39236 |
2yoj | 1.76 | 2,013 | 8Y6 | B | 1564 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | O92972 | RNA-DIRECTED RNA POLYMERASE | O=C([O-])c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F | 487.398 | 2.6693 | 136.81 | 4 | 36 | 2 | 7 | 0.39236 |
2yol | 3.2 | 2,013 | EBN | A | 2170 | ki | = | 130 | nM | -6.886057 | BindingDB | Ki=130nM | P06935 | SERINE PROTEASE SUBUNIT NS2B, SERINE PROTEASE NS3 | NC(=[NH2+])N[C@H]1CC[C@H](CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1 | 616.659 | -1.3317 | 206.22 | 17 | 41 | 8 | 3 | 0.060668 |
2yoo | 1.69 | 2,013 | K2B | D | 1404 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | A0R4Q6 | P450 HEME-THIOLATE PROTEIN | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 384.648 | 7.5969 | 17.07 | 5 | 28 | 0 | 1 | 0.476746 |
2yoo | 1.69 | 2,013 | K2B | C | 1404 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | A0R4Q6 | P450 HEME-THIOLATE PROTEIN | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 384.648 | 7.5969 | 17.07 | 5 | 28 | 0 | 1 | 0.476746 |
2yoo | 1.69 | 2,013 | K2B | A | 1404 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | A0R4Q6 | P450 HEME-THIOLATE PROTEIN | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 384.648 | 7.5969 | 17.07 | 5 | 28 | 0 | 1 | 0.476746 |
2yoo | 1.69 | 2,013 | K2B | B | 1404 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | A0R4Q6 | P450 HEME-THIOLATE PROTEIN | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 384.648 | 7.5969 | 17.07 | 5 | 28 | 0 | 1 | 0.476746 |
2ypi | 2.5 | 1,991 | PGA | B | 249 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P00942,P00942 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2ypi | 2.5 | 1,991 | PGA | A | 249 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P00942,P00942 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2ypo | 2.0 | 2,013 | PHE | A | 900 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | O53512,O53512 | PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE AROG,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE AROG | [NH3+][C@@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
2ypo | 2.0 | 2,013 | PHE | B | 900 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | O53512,O53512 | PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE AROG,PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE AROG | [NH3+][C@@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
2yr6 | 1.35 | 2,008 | BE2 | A | 906 | ki | = | 0.87 | mM | -3.060481 | MOAD | Ki=0.87mM | Q5W9R9 | Pro-enzyme of L-phenylalanine oxidase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
2yr6 | 1.35 | 2,008 | BE2 | B | 1906 | ki | = | 0.87 | mM | -3.060481 | MOAD | Ki=0.87mM | Q5W9R9 | Pro-enzyme of L-phenylalanine oxidase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
2ywp | 2.9 | 2,007 | A42 | A | 1 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl | 333.735 | 2.66288 | 109.16 | 4 | 23 | 2 | 6 | 0.88978 |
2yxj | 2.2 | 2,007 | N3C | A | 1001 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q07817 | Apoptosis regulator Bcl-X | C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] | 815.462 | 5.0464 | 130.53 | 16 | 56 | 4 | 8 | 0.061981 |
2yxj | 2.2 | 2,007 | N3C | B | 2001 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q07817 | Apoptosis regulator Bcl-X | C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] | 815.462 | 5.0464 | 130.53 | 16 | 56 | 4 | 8 | 0.061981 |
2yz3 | 2.3 | 2,008 | M5P | A | 401 | ki | = | 220 | nM | -6.657577 | MOAD | Ki=220.0nM | Q7BJM5 | Metallo-beta-lactamase | O=C([O-])[C@@H](CS)CCCc1ccccc1 | 223.317 | 1.3052 | 40.13 | 6 | 15 | 1 | 3 | 0.738539 |
2yz3 | 2.3 | 2,008 | M5P | B | 402 | ki | = | 220 | nM | -6.657577 | MOAD | Ki=220.0nM | Q7BJM5 | Metallo-beta-lactamase | O=C([O-])[C@@H](CS)CCCc1ccccc1 | 223.317 | 1.3052 | 40.13 | 6 | 15 | 1 | 3 | 0.738539 |
2z2d | NMR | 2,007 | HSI | A | 269 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P39900 | Macrophage metalloelastase | CCCCCC[C@H](CC(=O)[O-])C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1 | 395.906 | 4.6491 | 57.2 | 9 | 28 | 0 | 3 | 0.352531 |
2z4b | 2.34 | 2,007 | DC8 | B | 81 | ki | = | 0.44 | nM | -9.356547 | MOAD | Ki=0.44nM | Q92731 | Estrogen receptor beta | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1 | 318.319 | 4.3604 | 49.69 | 1 | 23 | 2 | 3 | 0.821131 |
2z4b | 2.34 | 2,007 | DC8 | A | 80 | ki | = | 0.44 | nM | -9.356547 | MOAD | Ki=0.44nM | Q92731 | Estrogen receptor beta | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1 | 318.319 | 4.3604 | 49.69 | 1 | 23 | 2 | 3 | 0.821131 |
2z4j | 2.6 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
2z4o | 1.6 | 2,008 | 065 | B | 404 | ki | = | 0.27 | nM | -9.568636 | MOAD | Ki=0.27nM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2 | 576.668 | 2.5218 | 132.86 | 11 | 40 | 2 | 9 | 0.414064 |
2z4w | 2.45 | 2,008 | 749 | A | 1101 | ic50 | = | 0.98 | uM | -6.008774 | MOAD | ic50=0.98uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 444.445 | 3.6757 | 126.38 | 12 | 29 | 0 | 6 | 0.333797 |
2z4w | 2.45 | 2,008 | 749 | B | 1102 | ic50 | = | 0.98 | uM | -6.008774 | MOAD | ic50=0.98uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 444.445 | 3.6757 | 126.38 | 12 | 29 | 0 | 6 | 0.333797 |
2z4x | 1.9 | 2,008 | 252 | A | 1101 | ic50 | = | 0.71 | uM | -6.148742 | MOAD | ic50=0.71uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 300.184 | -0.7895 | 146.61 | 9 | 18 | 1 | 7 | 0.433153 |
2z4x | 1.9 | 2,008 | 252 | B | 1102 | ic50 | = | 0.71 | uM | -6.148742 | MOAD | ic50=0.71uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 300.184 | -0.7895 | 146.61 | 9 | 18 | 1 | 7 | 0.433153 |
2z4y | 2.1 | 2,008 | 252 | A | 1202 | ic50 | = | 0.71 | uM | -6.148742 | MOAD | ic50=0.71uM | Q12051 | Geranylgeranyl pyrophosphate synthetase | CCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 300.184 | -0.7895 | 146.61 | 9 | 18 | 1 | 7 | 0.433153 |
2z4y | 2.1 | 2,008 | 252 | A | 1201 | ic50 | = | 0.71 | uM | -6.148742 | MOAD | ic50=0.71uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 300.184 | -0.7895 | 146.61 | 9 | 18 | 1 | 7 | 0.433153 |
2z4y | 2.1 | 2,008 | 252 | B | 1203 | ic50 | = | 0.71 | uM | -6.148742 | MOAD | ic50=0.71uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 300.184 | -0.7895 | 146.61 | 9 | 18 | 1 | 7 | 0.433153 |
2z4z | 2.09 | 2,008 | SC0 | B | 1202 | ic50 | = | 1.86 | uM | -5.730487 | MOAD | ic50=1.86uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 392.369 | 2.5633 | 126.38 | 14 | 25 | 0 | 6 | 0.253948 |
2z4z | 2.09 | 2,008 | SC0 | A | 1201 | ic50 | = | 1.86 | uM | -5.730487 | MOAD | ic50=1.86uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 392.369 | 2.5633 | 126.38 | 14 | 25 | 0 | 6 | 0.253948 |
2z50 | 2.01 | 2,008 | 028 | B | 1202 | ic50 | = | 11.22 | uM | -4.950007 | MOAD | ic50=11.22uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 272.13 | -1.5697 | 146.61 | 7 | 16 | 1 | 7 | 0.434516 |
2z50 | 2.01 | 2,008 | 028 | A | 1201 | ic50 | = | 11.22 | uM | -4.950007 | MOAD | ic50=11.22uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 272.13 | -1.5697 | 146.61 | 7 | 16 | 1 | 7 | 0.434516 |
2z52 | 2.13 | 2,008 | H23 | A | 1001 | ic50 | = | 2.69 | uM | -5.570248 | MOAD | ic50=2.69uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 342.265 | 0.3808 | 146.61 | 12 | 21 | 1 | 7 | 0.398112 |
2z52 | 2.13 | 2,008 | H23 | B | 1002 | ic50 | = | 2.69 | uM | -5.570248 | MOAD | ic50=2.69uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 342.265 | 0.3808 | 146.61 | 12 | 21 | 1 | 7 | 0.398112 |
2z5x | 2.2 | 2,008 | HRM | A | 700 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P21397 | Amine oxidase [flavin-containing] A | COc1ccc2c(c1)[nH]c1c(C)nccc12 | 212.252 | 3.03312 | 37.91 | 1 | 16 | 1 | 2 | 0.672864 |
2z5y | 2.17 | 2,008 | HRM | A | 700 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P21397 | Amine oxidase [flavin-containing] A | COc1ccc2c(c1)[nH]c1c(C)nccc12 | 212.252 | 3.03312 | 37.91 | 1 | 16 | 1 | 2 | 0.672864 |
2z6j | 2.3 | 2,008 | TUI | A | 501 | ki | < | 29 | nM | -7.537602 | MOAD | Ki<29.0nM | Q9FBC5 | Trans-2-enoyl-ACP reductase II | O=C([O-])COc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1 | 481.539 | 2.5298 | 144.95 | 9 | 33 | 3 | 9 | 0.330669 |
2z6j | 2.3 | 2,008 | TUI | B | 502 | ki | < | 29 | nM | -7.537602 | MOAD | Ki<29.0nM | Q9FBC5,Q9FBC5 | Trans-2-enoyl-ACP reductase II,Trans-2-enoyl-ACP reductase II | O=C([O-])COc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1 | 481.539 | 2.5298 | 144.95 | 9 | 33 | 3 | 9 | 0.330669 |
2z7g | 2.52 | 2,008 | EH9 | A | 356 | ki | = | 0.82 | nM | -9.086186 | BindingDB | Ki=0.82nM | P56658 | Adenosine deaminase | CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21 | 277.372 | 2.3008 | 89.85 | 7 | 20 | 2 | 6 | 0.757835 |
2z7h | 2.08 | 2,008 | GG3 | A | 1302 | ki | = | 115 | nM | -6.939302 | MOAD | Ki=115.0nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | C[N@H+](CCCCc1ccccc1)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 378.278 | -2.6124 | 151.05 | 10 | 24 | 2 | 7 | 0.334236 |
2z7h | 2.08 | 2,008 | GG3 | B | 341 | ki | = | 115 | nM | -6.939302 | MOAD | Ki=115.0nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | C[N@H+](CCCCc1ccccc1)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 378.278 | -2.6124 | 151.05 | 10 | 24 | 2 | 7 | 0.334236 |
2z7i | 2.1 | 2,008 | 742 | A | 1302 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCCCCC[P+](C)(C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] | 415.364 | 2.338 | 126.38 | 15 | 25 | 0 | 6 | 0.29842 |
2z7i | 2.1 | 2,008 | 742 | B | 1303 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | CCCCCCCCCCCC[P+](C)(C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] | 415.364 | 2.338 | 126.38 | 15 | 25 | 0 | 6 | 0.29842 |
2z7k | 1.28 | 2,008 | BGU | A | 400 | ki | = | 77 | nM | -7.113509 | MOAD | Ki=77.0nM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2cc3nc(N)[nH]c3cc2c(=O)[nH]1 | 216.204 | -0.0362 | 126.47 | 0 | 16 | 4 | 5 | 0.419178 |
2z7r | 2.0 | 2,008 | STU | A | 1 | ic50 | ~ | 0.4 | nM | -9.39794 | MOAD | ic50~0.4nM | Q15418 | Ribosomal protein S6 kinase alpha-1 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
2z92 | 2.3 | 2,008 | ENE | A | 1 | kd | = | 0.8 | nM | -9.09691 | MOAD | Kd=0.8nM | null | null | OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O | 422.474 | 0.0078 | 106.84 | 1 | 30 | 3 | 8 | 0.507602 |
2z93 | 2.4 | 2,008 | END | C | 1 | kd | = | 11.1 | nM | -7.954677 | MOAD | Kd=11.1nM | null | null | OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C=C[C@@H]1O | 340.372 | -0.7059 | 97.61 | 1 | 24 | 3 | 7 | 0.542834 |
2z94 | 1.78 | 2,007 | TLD | A | 902 | ki | = | 1,400 | nM | -5.853872 | BindingDB | Ki=1400nM | P0C6X7 | Replicase polyprotein 1ab | Cc1ccc([S-])c([S-])c1 | 154.259 | 1.80662 | 0 | 0 | 9 | 0 | 2 | 0.522637 |
2z97 | 1.8 | 2,008 | CAM | A | 422 | kd | ~ | 3 | mM | -2.522879 | MOAD | Kd~3.0mM | P00183 | Cytochrome P450-cam | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 152.237 | 2.4017 | 17.07 | 0 | 11 | 0 | 1 | 0.520631 |
2za0 | 1.7 | 2,008 | MGI | A | 400 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | Q9CPU0,Q9CPU0 | Glyoxalase I,Glyoxalase I | COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O | 304.298 | 2.99914 | 96.22 | 3 | 22 | 3 | 6 | 0.595631 |
2za0 | 1.7 | 2,008 | MGI | A | 300 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | Q9CPU0,Q9CPU0 | Glyoxalase I,Glyoxalase I | COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O | 304.298 | 2.99914 | 96.22 | 3 | 22 | 3 | 6 | 0.595631 |
2za5 | 2.3 | 2,008 | 2FF | D | 3 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | P20231,P20231 | Tryptase beta 2,Tryptase beta 2 | [NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 | 413.497 | 2.9877 | 70.32 | 2 | 31 | 1 | 3 | 0.656899 |
2za5 | 2.3 | 2,008 | 2FF | A | 4 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | P20231,P20231 | Tryptase beta 2,Tryptase beta 2 | [NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 | 413.497 | 2.9877 | 70.32 | 2 | 31 | 1 | 3 | 0.656899 |
2za5 | 2.3 | 2,008 | 2FF | B | 1 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | P20231,P20231 | Tryptase beta 2,Tryptase beta 2 | [NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 | 413.497 | 2.9877 | 70.32 | 2 | 31 | 1 | 3 | 0.656899 |
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