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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4j7d | 1.25 | 2,013 | I31 | A | 201 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CCOc1cc(C(C)(C)C)ccc1C1=[NH+][C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1 | 496.502 | 5.9508 | 35.23 | 5 | 34 | 2 | 2 | 0.457993 |
4j7e | 1.63 | 2,013 | I29 | A | 201 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1 | 566.575 | 3.6132 | 74.49 | 6 | 37 | 1 | 4 | 0.580952 |
4j7u | 2.44 | 2,013 | YTZ | A | 802 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 255.324 | 1.5261 | 85.08 | 3 | 16 | 2 | 5 | 0.814335 |
4j7u | 2.44 | 2,013 | YTZ | B | 802 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P35270 | Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 255.324 | 1.5261 | 85.08 | 3 | 16 | 2 | 5 | 0.814335 |
4j7u | 2.44 | 2,013 | YTZ | C | 802 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 255.324 | 1.5261 | 85.08 | 3 | 16 | 2 | 5 | 0.814335 |
4j7u | 2.44 | 2,013 | YTZ | D | 802 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 255.324 | 1.5261 | 85.08 | 3 | 16 | 2 | 5 | 0.814335 |
4j8m | 1.853 | 2,014 | CJ5 | A | 501 | ic50 | = | 48 | nM | -7.318759 | MOAD | ic50=48.0nM | O14965 | Aurora kinase A | O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1 | 522.535 | 7.0073 | 119.65 | 7 | 38 | 5 | 6 | 0.178155 |
4j8o | 1.63 | 2,014 | SAH | A | 800 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | Q8WTS6,Q12962 | Histone-lysine N-methyltransferase SETD7,Transcription initiation factor TFIID subunit 10 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4j8t | 2.05 | 2,013 | DOG | A | 201 | kd | = | 168 | nM | -6.774691 | MOAD | Kd=168.0nM | Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.2,Engineered Digoxigenin binder protein DIG10.2 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j8t | 2.05 | 2,013 | DOG | B | 201 | kd | = | 168 | nM | -6.774691 | MOAD | Kd=168.0nM | Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.2,Engineered Digoxigenin binder protein DIG10.2 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j8t | 2.05 | 2,013 | DOG | C | 201 | kd | = | 168 | nM | -6.774691 | MOAD | Kd=168.0nM | Q9HYR3 | Engineered Digoxigenin binder protein DIG10.2 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j8t | 2.05 | 2,013 | DOG | D | 201 | kd | = | 168 | nM | -6.774691 | MOAD | Kd=168.0nM | Q9HYR3 | Engineered Digoxigenin binder protein DIG10.2 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | A | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | B | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | C | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | D | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | E | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | F | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | G | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | H | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3,Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3,Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4j9a | 3.2 | 2,013 | DOG | I | 201 | kd | = | 474 | nM | -6.324222 | BindingDB | Kd=474nM | Q9HYR3 | Engineered Digoxigenin binder protein DIG10.3 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
4ja1 | 1.96 | 2,013 | NGH | B | 306 | ki | = | 132 | nM | -6.879426 | BindingDB | Ki=132nM,IC50=6500nM | P08254 | Stromelysin-1 | COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 316.379 | 0.8473 | 95.94 | 7 | 21 | 2 | 5 | 0.574068 |
4ja8 | 1.55 | 2,013 | 1K9 | A | 502 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P48735,P48735 | Isocitrate dehydrogenase [NADP], mitochondrial,Isocitrate dehydrogenase [NADP], mitochondrial | O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1 | 481.521 | 5.5186 | 87.3 | 6 | 32 | 3 | 4 | 0.43338 |
4jai | 3.2 | 2,013 | XU2 | A | 401 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | O14965 | Aurora kinase A | O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1 | 406.445 | 5.0722 | 86.88 | 4 | 31 | 3 | 4 | 0.363681 |
4jaj | 2.7 | 2,013 | XU1 | A | 900 | ic50 | = | 5,540 | nM | -5.25649 | BindingDB | IC50=5540nM | O14965 | Aurora kinase A | O=c1[nH]c2ncccc2c2ccccc12 | 196.209 | 2.0763 | 45.75 | 0 | 15 | 1 | 2 | 0.559313 |
4jbl | 2.0 | 2,013 | MET | B | 401 | kd | = | 0.54 | mM | -3.267606 | MOAD | Kd=0.54mM | O15570 | Cysteine synthase | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
4jbo | 2.493 | 2,013 | WPH | A | 501 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O14965 | Aurora kinase A | C[NH+](C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1 | 537.644 | 4.7117 | 105.75 | 11 | 40 | 4 | 6 | 0.194506 |
4jbp | 2.45 | 2,013 | YPH | A | 501 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | O14965 | Aurora Kinase A | O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCC[N@H+]5CC[C@H](O)CC5)cc4)cc23)cc1 | 593.708 | 4.6068 | 125.98 | 11 | 44 | 5 | 7 | 0.151507 |
4jbq | 2.3 | 2,013 | VX6 | A | 501 | kd | = | 4.1 | nM | -8.387216 | BindingDB | Ki=0.600000nM,IC50=20nM,Kd=4.1nM | O14965 | Aurora Kinase A | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 465.607 | 2.08612 | 103.27 | 7 | 33 | 4 | 7 | 0.396314 |
4jbs | 2.789 | 2,013 | P52 | A | 1009 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | CC(C)C[C@H](C[P@](=O)([O-])[C@@H]([NH3+])CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | 512.591 | 2.182 | 155.75 | 13 | 36 | 4 | 4 | 0.259029 |
4jbs | 2.789 | 2,013 | P52 | B | 1010 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | CC(C)C[C@H](C[P@](=O)([O-])[C@@H]([NH3+])CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | 512.591 | 2.182 | 155.75 | 13 | 36 | 4 | 4 | 0.259029 |
4jbv | 1.95 | 2,014 | V68 | A | 601 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CC(C)COc1ccc2cc(-c3nn(C[C@H]4CC[N@H+](C)CC4)c4ncnc(N)c34)ccc2c1 | 445.591 | 3.1882 | 83.29 | 6 | 33 | 2 | 6 | 0.476281 |
4jc5 | 2.75 | 2,013 | 1K5 | A | 401 | kd | = | 3,300 | nM | -5.481486 | BindingDB | Kd=3300nM | Q3TBT3,Q3TBT3 | Transmembrane protein 173,Transmembrane protein 173 | O=C([O-])Cn1c2ccccc2c(=O)c2ccccc21 | 252.249 | 0.9046 | 62.13 | 2 | 19 | 0 | 4 | 0.636619 |
4jc5 | 2.75 | 2,013 | 1K5 | B | 401 | kd | = | 3,300 | nM | -5.481486 | BindingDB | Kd=3300nM | Q3TBT3,Q3TBT3 | Transmembrane protein 173,Transmembrane protein 173 | O=C([O-])Cn1c2ccccc2c(=O)c2ccccc21 | 252.249 | 0.9046 | 62.13 | 2 | 19 | 0 | 4 | 0.636619 |
4jdf | 1.49 | 2,021 | SPD | A | 401 | kd | = | 6.4 | mM | -2.19382 | MOAD | Kd=6.4mM | P31133 | Putrescine-binding periplasmic protein PotF | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
4je7 | 2.1 | 2,014 | BB2 | A | 201 | kd | = | 395 | nM | -6.403403 | MOAD | Kd=395.0nM | Q9FV53 | Peptide deformylase 1A, chloroplastic/mitochondrial | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
4je7 | 2.1 | 2,014 | BB2 | B | 201 | kd | = | 395 | nM | -6.403403 | MOAD | Kd=395.0nM | Q9FV53 | Peptide deformylase 1A, chloroplastic/mitochondrial | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
4jfi | 1.05 | 2,013 | 1KT | A | 201 | ki | = | 18.1 | uM | -4.742321 | MOAD | Ki=18.1uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 | 524.57 | 2.8016 | 103.84 | 7 | 38 | 0 | 8 | 0.402482 |
4jfj | 1.08 | 2,013 | 1KU | A | 201 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(OCCN2CC[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC | 531.656 | 3.5366 | 98.27 | 8 | 36 | 0 | 8 | 0.438541 |
4jfk | 1.15 | 2,013 | JFK | A | 201 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(OCCN2CC[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC | 547.655 | 2.8299 | 118.24 | 8 | 37 | 1 | 8 | 0.460766 |
4jfl | 1.2 | 2,013 | 1KY | A | 201 | kd | = | 10.5 | uM | -4.978811 | MOAD | Kd=10.5uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC | 533.628 | 2.4398 | 118.24 | 8 | 36 | 1 | 8 | 0.472526 |
4jfm | 1.02 | 2,013 | 1KZ | A | 201 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC | 522.601 | 2.7722 | 124.23 | 9 | 35 | 1 | 9 | 0.336093 |
4jfs | 2.0 | 2,013 | 16Z | A | 501 | ki | = | 5.4 | uM | -5.267606 | MOAD | Ki=5.4uM | Q8A3I4 | alpha-L-fucosidase | COc1ccc([C@H]2[C@H](O)[C@H](O)[C@H](C)[N@H+]2C)cc1 | 238.307 | -0.6251 | 54.13 | 2 | 17 | 3 | 3 | 0.643188 |
4jfs | 2.0 | 2,013 | 16Z | B | 501 | ki | = | 5.4 | uM | -5.267606 | MOAD | Ki=5.4uM | Q8A3I4 | alpha-L-fucosidase | COc1ccc([C@H]2[C@H](O)[C@H](O)[C@H](C)[N@H+]2C)cc1 | 238.307 | -0.6251 | 54.13 | 2 | 17 | 3 | 3 | 0.643188 |
4jft | 2.1 | 2,013 | 1KN | A | 501 | ki | = | 3.5 | uM | -5.455932 | MOAD | Ki=3.5uM | Q8A3I4 | alpha-L-fucosidase | COc1ccc([C@@H]2[NH2+][C@@H](C)[C@@H](O)[C@H]2O)cc1 | 224.28 | -0.5764 | 66.3 | 2 | 16 | 3 | 3 | 0.629673 |
4jft | 2.1 | 2,013 | 1KN | B | 501 | ki | = | 3.5 | uM | -5.455932 | MOAD | Ki=3.5uM | Q8A3I4 | alpha-L-fucosidase | COc1ccc([C@@H]2[NH2+][C@@H](C)[C@@H](O)[C@H]2O)cc1 | 224.28 | -0.5764 | 66.3 | 2 | 16 | 3 | 3 | 0.629673 |
4jgd | 2.05 | 2,014 | 4JG | A | 413 | ic50 | = | 562 | nM | -6.250264 | BindingDB | IC50=562nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C | 282.368 | 4.55092 | 41.99 | 3 | 20 | 1 | 4 | 0.716441 |
4jh0 | 2.35 | 2,013 | 1MD | A | 801 | ki | = | 0.94 | nM | -9.026872 | MOAD | Ki=0.94nM | P27487 | Dipeptidyl peptidase 4 | Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2 | 408.309 | 2.14972 | 81.15 | 4 | 27 | 1 | 3 | 0.842028 |
4jh0 | 2.35 | 2,013 | 1MD | B | 801 | ki | = | 0.94 | nM | -9.026872 | MOAD | Ki=0.94nM | P27487 | Dipeptidyl peptidase 4 | Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2 | 408.309 | 2.14972 | 81.15 | 4 | 27 | 1 | 3 | 0.842028 |
4jhz | 2.831 | 2,013 | 1KV | A | 701 | ki | = | 960 | nM | -6.017729 | BindingDB | Ki=9.6e+2nM | P05804 | Beta-glucuronidase | CO[C@H]1CC[C@H](OC)[C@@H](NC(=O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 | 420.53 | -0.1855 | 73.7 | 7 | 30 | 2 | 6 | 0.637455 |
4jhz | 2.831 | 2,013 | 1KV | B | 701 | ki | = | 960 | nM | -6.017729 | BindingDB | Ki=9.6e+2nM | P05804 | Beta-glucuronidase | CO[C@H]1CC[C@H](OC)[C@@H](NC(=O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 | 420.53 | -0.1855 | 73.7 | 7 | 30 | 2 | 6 | 0.637455 |
4ji9 | 2.4 | 2,013 | 1M3 | A | 1201 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | O60674 | Tyrosine-protein kinase JAK2 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 510.688 | 2.68372 | 103.69 | 7 | 36 | 4 | 7 | 0.387513 |
4ji9 | 2.4 | 2,013 | 1M3 | B | 1201 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | O60674,O60674 | Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 510.688 | 2.68372 | 103.69 | 7 | 36 | 4 | 7 | 0.387513 |
4jia | 1.85 | 2,013 | 1K3 | A | 1201 | ki | = | 0.0006 | uM | -9.221849 | MOAD | Ki=0.0006uM | O60674 | Tyrosine-protein kinase JAK2 | COc1ccc(-c2cccc3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nn23)cc1 | 415.521 | 2.4832 | 59.13 | 5 | 31 | 2 | 6 | 0.524549 |
4jib | 1.72 | 2,013 | 1L6 | A | 1003 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O | 420.517 | 2.92132 | 97.33 | 6 | 31 | 2 | 7 | 0.640688 |
4jib | 1.72 | 2,013 | 1L6 | B | 1003 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O | 420.517 | 2.92132 | 97.33 | 6 | 31 | 2 | 7 | 0.640688 |
4jib | 1.72 | 2,013 | 1L6 | C | 1003 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O | 420.517 | 2.92132 | 97.33 | 6 | 31 | 2 | 7 | 0.640688 |
4jib | 1.72 | 2,013 | 1L6 | D | 1003 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O | 420.517 | 2.92132 | 97.33 | 6 | 31 | 2 | 7 | 0.640688 |
4jii | 2.2 | 2,013 | ZST | X | 402 | ic50 | = | 0.62 | uM | -6.207608 | MOAD | ic50=0.62uM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
4jik | 1.9 | 2,013 | 1KO | A | 301 | ic50 | = | 0.018 | uM | -7.744727 | MOAD | ic50=0.018uM | O14757 | Serine/threonine-protein kinase Chk1 | NC(=O)c1ncc(N[C@H]2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn12 | 371.852 | 1.2863 | 101.92 | 4 | 26 | 3 | 5 | 0.642615 |
4jiq | 2.49 | 2,013 | 1L5 | A | 402 | kd | = | 0.73 | mM | -3.136677 | MOAD | Kd=0.73mM | O31246 | GTN Reductase | C/C(=C\[N+](=O)[O-])c1ccccc1 | 163.176 | 2.3241 | 43.14 | 2 | 12 | 0 | 2 | 0.495651 |
4jkw | 2.01 | 2,013 | IPE | A | 201 | kd | = | 69.9 | uM | -4.155523 | MOAD | Kd=69.9uM | O00481 | Butyrophilin subfamily 3 member A1 | C=C(C)CCO[P@](=O)([O-])OP(=O)([O-])[O-] | 243.068 | -0.7171 | 121.78 | 6 | 14 | 0 | 7 | 0.445233 |
4jl4 | 2.5 | 2,014 | AXY | A | 501 | ec50 | = | 9,780 | nM | -5.009661 | BindingDB | EC50=9780nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1 | 393.462 | 4.7606 | 49.36 | 7 | 30 | 0 | 3 | 0.45481 |
4jlg | 1.896 | 2,013 | 1L8 | A | 402 | ki | = | 0.33 | nM | -9.481486 | BindingDB | IC50=2.0nM,Ki=0.330000nM | Q8WTS6 | Histone-lysine N-methyltransferase SETD7 | O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CC[NH2+]C2)N1CCCC1 | 500.538 | 1.976 | 83.09 | 6 | 34 | 2 | 3 | 0.595494 |
4jlg | 1.896 | 2,013 | 1L8 | B | 402 | ki | = | 0.33 | nM | -9.481486 | BindingDB | IC50=2.0nM,Ki=0.330000nM | Q8WTS6 | Histone-lysine N-methyltransferase SETD7 | O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CC[NH2+]C2)N1CCCC1 | 500.538 | 1.976 | 83.09 | 6 | 34 | 2 | 3 | 0.595494 |
4jlh | 2.09 | 2,013 | 0L9 | A | 301 | ic50 | = | 15.6 | uM | -4.806875 | MOAD | ic50=15.6uM | P12497 | HIV-1 Integrase catalytic core domain | CO[C@H](C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 | 419.682 | 4.06352 | 62.25 | 4 | 25 | 0 | 4 | 0.639548 |
4jlj | 2.0 | 2,014 | 1NM | A | 302 | ki | = | 726.4 | nM | -6.138824 | MOAD | Ki=726.4nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF | 407.496 | 3.4137 | 109.17 | 8 | 27 | 2 | 9 | 0.431813 |
4jlj | 2.0 | 2,014 | 1NM | A | 301 | ki | = | 726.4 | nM | -6.138824 | MOAD | Ki=726.4nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF | 407.496 | 3.4137 | 109.17 | 8 | 27 | 2 | 9 | 0.431813 |
4jlj | 2.0 | 2,014 | 1NM | B | 301 | ki | = | 726.4 | nM | -6.138824 | MOAD | Ki=726.4nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF | 407.496 | 3.4137 | 109.17 | 8 | 27 | 2 | 9 | 0.431813 |
4jlj | 2.0 | 2,014 | 1NM | B | 302 | ki | = | 726.4 | nM | -6.138824 | MOAD | Ki=726.4nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF | 407.496 | 3.4137 | 109.17 | 8 | 27 | 2 | 9 | 0.431813 |
4jlk | 1.89 | 2,013 | 1NO | A | 403 | ki | = | 9.5 | nM | -8.022276 | BindingDB | IC50=18nM,Ki=9.5nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 421.523 | 3.72212 | 109.17 | 8 | 28 | 2 | 9 | 0.418309 |
4jlk | 1.89 | 2,013 | 1NO | A | 402 | ki | = | 9.5 | nM | -8.022276 | BindingDB | IC50=18nM,Ki=9.5nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 421.523 | 3.72212 | 109.17 | 8 | 28 | 2 | 9 | 0.418309 |
4jlk | 1.89 | 2,013 | 1NO | B | 403 | ki | = | 9.5 | nM | -8.022276 | BindingDB | IC50=18nM,Ki=9.5nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 421.523 | 3.72212 | 109.17 | 8 | 28 | 2 | 9 | 0.418309 |
4jlk | 1.89 | 2,013 | 1NO | B | 402 | ki | = | 9.5 | nM | -8.022276 | BindingDB | IC50=18nM,Ki=9.5nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 421.523 | 3.72212 | 109.17 | 8 | 28 | 2 | 9 | 0.418309 |
4jln | 2.15 | 2,014 | 18V | A | 301 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 | 449.577 | 4.3662 | 109.17 | 10 | 30 | 2 | 9 | 0.346921 |
4jln | 2.15 | 2,014 | 18V | B | 301 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 | 449.577 | 4.3662 | 109.17 | 10 | 30 | 2 | 9 | 0.346921 |
4jls | 2.2 | 2,014 | 3ZE | A | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | B | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | C | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | D | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | E | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | H | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | I | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jls | 2.2 | 2,014 | 3ZE | J | 201 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P0A9M5,P0A9M5,P0A9M5 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@H]2CN(C(=O)CP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]1 | 356.235 | -3.6403 | 193.32 | 3 | 24 | 3 | 10 | 0.464865 |
4jlt | 2.14 | 2,013 | 8PR | A | 505 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P00178 | Cytochrome P450 2B4 | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 330.379 | 2.3003 | 44.3 | 4 | 24 | 1 | 3 | 0.935494 |
4jmo | 1.8 | 2,013 | JAF | A | 301 | ki | = | 1.61 | mM | -2.793174 | MOAD | Ki=1.61mM | Q99418 | Cytohesin-2 | COc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1 | 307.371 | 2.81844 | 75.63 | 4 | 21 | 2 | 4 | 0.851692 |
4jmu | 2.0 | 2,013 | 1ML | A | 202 | ic50 | = | 3.4 | uM | -5.468521 | MOAD | ic50=3.4uM | P12497 | Gag-Pol polyprotein | COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)[C@H]4CC[C@H](C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1 | 543.64 | 5.671 | 108 | 9 | 40 | 1 | 6 | 0.372548 |
4jmz | 1.82 | 2,013 | 1M2 | A | 302 | kd | = | 288 | uM | -3.540608 | MOAD | Kd=288.0uM | B3LRE1 | Cytochrome c peroxidase | CNc1nc2ccccc2[nH]1 | 147.181 | 1.6046 | 40.71 | 1 | 11 | 2 | 2 | 0.642882 |
4jnc | 1.96 | 2,013 | 1LF | A | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P34913 | Bifunctional epoxide hydrolase 2 | CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 | 408.428 | 2.77332 | 83.04 | 5 | 29 | 2 | 6 | 0.791797 |
4jnk | 1.896 | 2,013 | ZHK | A | 803 | kd | = | 5.1 | uM | -5.29243 | MOAD | Kd=5.1uM | P00338 | L-lactate dehydrogenase A chain | C[C@@H](Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 524.411 | 3.38208 | 158.8 | 6 | 33 | 3 | 7 | 0.329298 |
4jnk | 1.896 | 2,013 | ZHK | C | 803 | kd | = | 5.1 | uM | -5.29243 | MOAD | Kd=5.1uM | P00338 | L-lactate dehydrogenase A chain | C[C@@H](Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 524.411 | 3.38208 | 158.8 | 6 | 33 | 3 | 7 | 0.329298 |
4jnk | 1.896 | 2,013 | ZHK | D | 802 | kd | = | 5.1 | uM | -5.29243 | MOAD | Kd=5.1uM | P00338 | L-lactate dehydrogenase A chain | C[C@@H](Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 524.411 | 3.38208 | 158.8 | 6 | 33 | 3 | 7 | 0.329298 |
4jnm | 2.2 | 2,013 | 1LJ | A | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1 | 382.445 | 2.8183 | 114.18 | 5 | 27 | 3 | 5 | 0.627714 |
4jnm | 2.2 | 2,013 | 1LJ | B | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1 | 382.445 | 2.8183 | 114.18 | 5 | 27 | 3 | 5 | 0.627714 |
4joa | 2.7 | 2,013 | 3DK | A | 1501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q9UM73 | ALK tyrosine kinase receptor | Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)ccc5F)c4)c3c2)cn1 | 390.397 | 4.1534 | 64.32 | 4 | 29 | 1 | 5 | 0.501338 |
4joo | 1.8 | 2,013 | 1M4 | A | 503 | ic50 | = | 36,830 | nM | -4.433798 | MOAD | ic50=36830.0nM | P56817 | Beta-secretase 1 | CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)[NH+]=C1N | 339.213 | 0.0728 | 69.53 | 0 | 20 | 2 | 3 | 0.703076 |
4jp9 | 1.8 | 2,013 | 1M5 | A | 503 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | P56817 | Beta-secretase 1 | CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)[NH+]=C1N | 370.86 | 1.6307 | 69.53 | 1 | 26 | 2 | 3 | 0.801257 |
4jpa | 2.0 | 2,014 | AZ6 | A | 306 | ic50 | = | 3.3 | nM | -8.481486 | MOAD | ic50=3.3nM | P45452,P45452 | Collagenase 3,Collagenase 3 | C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O | 485.526 | -0.02282 | 157.62 | 7 | 34 | 2 | 9 | 0.514106 |
4jpa | 2.0 | 2,014 | AZ6 | B | 306 | ic50 | = | 3.3 | nM | -8.481486 | MOAD | ic50=3.3nM | P45452,P45452 | Collagenase 3,Collagenase 3 | C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O | 485.526 | -0.02282 | 157.62 | 7 | 34 | 2 | 9 | 0.514106 |
4jpc | 1.8 | 2,013 | 1M6 | A | 502 | ic50 | = | 94 | nM | -7.026872 | MOAD | ic50=94.0nM | P56817 | Beta-secretase 1 | CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)[NH+]=C1N | 361.425 | 0.84898 | 93.32 | 1 | 27 | 2 | 4 | 0.787436 |
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