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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5ybf | 1.5 | 2,018 | 8SR | E | 902 | kd | = | 543 | nM | -6.2652 | MOAD | Kd=543.0nM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 | 386.399 | 2.88822 | 90.01 | 4 | 26 | 2 | 5 | 0.846652 |
5ybg | 1.52 | 2,018 | 8SO | A | 902 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 | 438.615 | 2.8766 | 92.34 | 10 | 29 | 2 | 4 | 0.596569 |
5ybg | 1.52 | 2,018 | 8SO | C | 802 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 | 438.615 | 2.8766 | 92.34 | 10 | 29 | 2 | 4 | 0.596569 |
5ybg | 1.52 | 2,018 | 8SO | E | 902 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 | 438.615 | 2.8766 | 92.34 | 10 | 29 | 2 | 4 | 0.596569 |
5yc8 | 2.5 | 2,018 | 3C0 | A | 501 | kd | = | 6.4 | nM | -8.19382 | MOAD | Kd=6.4nM | null | null | C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | 318.393 | 1.0627 | 59.06 | 4 | 23 | 1 | 4 | 0.512333 |
5ycp | 2.0 | 2,018 | BRL | A | 501 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
5ye7 | 2.312 | 2,018 | 8U0 | A | 501 | ic50 | = | 3,431 | nM | -5.464579 | MOAD | ic50=3431.0nM | Q13093 | Platelet-activating factor acetylhydrolase | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)cc1 | 432.501 | 5.3913 | 84.5 | 6 | 31 | 2 | 4 | 0.427729 |
5ye7 | 2.312 | 2,018 | 8U0 | B | 501 | ic50 | = | 3,431 | nM | -5.464579 | MOAD | ic50=3431.0nM | Q13093 | Platelet-activating factor acetylhydrolase | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)cc1 | 432.501 | 5.3913 | 84.5 | 6 | 31 | 2 | 4 | 0.427729 |
5ye8 | 1.851 | 2,018 | 8U3 | A | 501 | ic50 | ~ | 1 | mM | -3 | MOAD | ic50~1.0mM | Q13093 | Platelet-activating factor acetylhydrolase | CS(=O)(=O)Nc1ccc(F)c(F)c1 | 207.201 | 1.3363 | 46.17 | 2 | 13 | 1 | 2 | 0.794887 |
5ye8 | 1.851 | 2,018 | 8U3 | B | 501 | ic50 | ~ | 1 | mM | -3 | MOAD | ic50~1.0mM | Q13093 | Platelet-activating factor acetylhydrolase | CS(=O)(=O)Nc1ccc(F)c(F)c1 | 207.201 | 1.3363 | 46.17 | 2 | 13 | 1 | 2 | 0.794887 |
5ye9 | 1.876 | 2,018 | 8U6 | A | 501 | ic50 | = | 355 | nM | -6.449772 | MOAD | ic50=355.0nM | Q13093 | Platelet-activating factor acetylhydrolase | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(C#N)c2)cc1 | 457.511 | 5.26298 | 108.29 | 6 | 33 | 2 | 5 | 0.410375 |
5ye9 | 1.876 | 2,018 | 8U6 | B | 501 | ic50 | = | 355 | nM | -6.449772 | MOAD | ic50=355.0nM | Q13093 | Platelet-activating factor acetylhydrolase | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(C#N)c2)cc1 | 457.511 | 5.26298 | 108.29 | 6 | 33 | 2 | 5 | 0.410375 |
5yea | 1.805 | 2,018 | 8U9 | A | 503 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q13093 | Platelet-activating factor acetylhydrolase | N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 | 495.842 | 4.18708 | 119.32 | 6 | 33 | 1 | 6 | 0.547406 |
5yea | 1.805 | 2,018 | 8U9 | B | 502 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q13093 | Platelet-activating factor acetylhydrolase | N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 | 495.842 | 4.18708 | 119.32 | 6 | 33 | 1 | 6 | 0.547406 |
5yee | 1.81 | 2,018 | LAB | B | 401 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
5yf1 | 2.399 | 2,018 | 8V0 | A | 502 | kd | = | 0.52 | mM | -3.283997 | MOAD | Kd=0.52mM | Q8N4J0,Q8N4J0 | Carnosine N-methyltransferase,Carnosine N-methyltransferase | [NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 226.236 | -3.1811 | 125.55 | 6 | 16 | 3 | 4 | 0.4724 |
5yf1 | 2.399 | 2,018 | 8V0 | B | 502 | kd | = | 0.52 | mM | -3.283997 | MOAD | Kd=0.52mM | Q8N4J0,Q8N4J0 | Carnosine N-methyltransferase,Carnosine N-methyltransferase | [NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 226.236 | -3.1811 | 125.55 | 6 | 16 | 3 | 4 | 0.4724 |
5yfs | 2.3 | 2,018 | RI2 | A | 401 | kd | = | 13.8 | uM | -4.860121 | MOAD | Kd=13.8uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yfs | 2.3 | 2,018 | RI2 | B | 401 | kd | = | 13.8 | uM | -4.860121 | MOAD | Kd=13.8uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yfs | 2.3 | 2,018 | RI2 | C | 401 | kd | = | 13.8 | uM | -4.860121 | MOAD | Kd=13.8uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yft | 2.21 | 2,018 | RI2 | A | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yft | 2.21 | 2,018 | RI2 | B | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yft | 2.21 | 2,018 | RI2 | C | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yfw | 2.35 | 2,018 | RI2 | A | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yfw | 2.35 | 2,018 | RI2 | B | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yfw | 2.35 | 2,018 | RI2 | C | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yg6 | 2.35 | 2,018 | RI2 | A | 401 | kd | = | 13.8 | uM | -4.860121 | MOAD | Kd=13.8uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yg6 | 2.35 | 2,018 | RI2 | B | 401 | kd | = | 13.8 | uM | -4.860121 | MOAD | Kd=13.8uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yg6 | 2.35 | 2,018 | RI2 | C | 401 | kd | = | 13.8 | uM | -4.860121 | MOAD | Kd=13.8uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yg7 | 2.5 | 2,018 | RI2 | A | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yg7 | 2.5 | 2,018 | RI2 | B | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yg7 | 2.5 | 2,018 | RI2 | C | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yga | 2.45 | 2,018 | RI2 | A | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yga | 2.45 | 2,018 | RI2 | B | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5yga | 2.45 | 2,018 | RI2 | C | 401 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | O57947 | Ribose 1,5-bisphosphate isomerase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 306.056 | -4.8763 | 194.53 | 5 | 18 | 2 | 11 | 0.4618 |
5ygx | 2.2 | 2,018 | 0B5 | A | 509 | ic50 | = | 8.74 | nM | -8.058489 | MOAD | ic50=8.74nM | P56817 | Beta-secretase 1 | CC(F)(F)[C@H]1OC(N)=[NH+][C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F | 460.383 | 1.1764 | 113.33 | 6 | 32 | 3 | 6 | 0.558361 |
5ygy | 2.3 | 2,018 | 0B6 | A | 509 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=C(CF)OC(N)=[NH+]1 | 384.366 | 0.83878 | 115 | 4 | 28 | 3 | 5 | 0.722634 |
5yh8 | 2.12 | 2,018 | 8UX | A | 602 | kd | = | 167.8 | nM | -6.775208 | MOAD | Kd=167.8nM | Q2FVE7 | Nickel ABC transporter substrate-binding protein | C[C@H]([NH2+][C@@H](CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-])C(=O)[O-] | 327.317 | -7.1555 | 182.29 | 11 | 23 | 3 | 7 | 0.360358 |
5yhe | 2.465 | 2,018 | 8UX | A | 604 | kd | = | 203.3 | nM | -6.691863 | MOAD | Kd=203.3nM | Q2FVE7 | Nickel ABC transporter substrate-binding protein | C[C@H]([NH2+][C@@H](CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-])C(=O)[O-] | 327.317 | -7.1555 | 182.29 | 11 | 23 | 3 | 7 | 0.360358 |
5yhe | 2.465 | 2,018 | 8UX | B | 602 | kd | = | 203.3 | nM | -6.691863 | MOAD | Kd=203.3nM | Q2FVE7 | Nickel ABC transporter substrate-binding protein | C[C@H]([NH2+][C@@H](CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-])C(=O)[O-] | 327.317 | -7.1555 | 182.29 | 11 | 23 | 3 | 7 | 0.360358 |
5yhg | 2.03 | 2,018 | 8UX | A | 608 | kd | = | 952.3 | nM | -6.021226 | MOAD | Kd=952.3nM | Q2FVE7 | Nickel ABC transporter substrate-binding protein | C[C@H]([NH2+][C@@H](CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-])C(=O)[O-] | 327.317 | -7.1555 | 182.29 | 11 | 23 | 3 | 7 | 0.360358 |
5yia | 2.0 | 2,018 | 8V9 | A | 401 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | Q8I6V3 | Plasmepsin II | CSC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 720.914 | 2.3255 | 168.3 | 13 | 50 | 6 | 9 | 0.15538 |
5yib | 2.15 | 2,018 | 8VC | A | 401 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | Q8I6V3 | Plasmepsin II | Cc1cc(N(C)CC[NH+](C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 732.968 | 1.80594 | 135.88 | 14 | 52 | 5 | 8 | 0.169597 |
5yic | 1.9 | 2,018 | 8VO | A | 401 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | Q8I6V3 | Plasmepsin II | CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 719.93 | 2.2021 | 174.09 | 13 | 50 | 6 | 9 | 0.144904 |
5yid | 2.1 | 2,018 | K95 | A | 401 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | Q8I6V3 | Plasmepsin II | CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 704.915 | 2.6199 | 148.07 | 13 | 49 | 5 | 8 | 0.182607 |
5yie | 2.1 | 2,018 | 8VF | A | 403 | ki | = | 5.6 | nM | -8.251812 | MOAD | Ki=5.6nM | Q8I6V3 | Plasmepsin II | CCN(CC[NH3+])c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 | 718.941 | 2.29344 | 159.08 | 14 | 51 | 5 | 8 | 0.169998 |
5yj0 | 1.8 | 2,018 | EF2 | A | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | D | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | G | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | J | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | M | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | P | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | S | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | V | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | Y | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | b | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | e | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | h | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | k | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | n | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | q | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2 | Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj0 | 1.8 | 2,018 | EF2 | t | 501 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | A | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | D | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | G | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | J | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | M | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | P | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | S | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | V | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | Y | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | b | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | e | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | h | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | k | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | n | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | q | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2 | Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj1 | 2.0 | 2,018 | 6EL | t | 501 | kd | = | 50.3 | uM | -4.298432 | MOAD | Kd=50.3uM | Q8C7D2,Q8C7D2 | Protein cereblon,Protein cereblon | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
5yj8 | 1.762 | 2,018 | 8W9 | A | 701 | kd | = | 0.104 | mM | -3.982967 | MOAD | Kd=0.104mM | Q9H7E2 | Tudor domain-containing protein 3 | Cn1c(=O)n(C)c2cc(C[NH3+])ccc21 | 192.242 | -0.3811 | 54.57 | 1 | 14 | 1 | 3 | 0.65756 |
5yjb | 2.96 | 2,018 | 8WC | A | 902 | ki | = | 29 | nM | -7.537602 | BindingDB | Ki=29nM | O60341 | Lysine-specific histone demethylase 1A | Cc1ccc(-c2ncc(OCC3CC[NH2+]CC3)cc2-c2ccc(C#N)cc2)cc1 | 384.503 | 3.9479 | 62.52 | 5 | 29 | 1 | 3 | 0.724489 |
5yjf | 2.49 | 2,018 | 8WO | A | 302 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P40261 | Nicotinamide N-methyltransferase | COC1=CC=C(C(N)=O)CN1C | 168.196 | -0.1687 | 55.56 | 2 | 12 | 1 | 3 | 0.622533 |
5yjf | 2.49 | 2,018 | 8WO | B | 302 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P40261 | Nicotinamide N-methyltransferase | COC1=CC=C(C(N)=O)CN1C | 168.196 | -0.1687 | 55.56 | 2 | 12 | 1 | 3 | 0.622533 |
5yjf | 2.49 | 2,018 | 8WO | C | 302 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P40261 | Nicotinamide N-methyltransferase | COC1=CC=C(C(N)=O)CN1C | 168.196 | -0.1687 | 55.56 | 2 | 12 | 1 | 3 | 0.622533 |
5yjf | 2.49 | 2,018 | 8WO | D | 302 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P40261 | Nicotinamide N-methyltransferase | COC1=CC=C(C(N)=O)CN1C | 168.196 | -0.1687 | 55.56 | 2 | 12 | 1 | 3 | 0.622533 |
5yji | 1.99 | 2,018 | 8WO | A | 302 | ic50 | = | 5 | uM | -5.30103 | MOAD | ic50=5.0uM | O55239 | Nicotinamide N-methyltransferase | COC1=CC=C(C(N)=O)CN1C | 168.196 | -0.1687 | 55.56 | 2 | 12 | 1 | 3 | 0.622533 |
5yji | 1.99 | 2,018 | 8WO | B | 302 | ic50 | = | 5 | uM | -5.30103 | MOAD | ic50=5.0uM | O55239 | Nicotinamide N-methyltransferase | COC1=CC=C(C(N)=O)CN1C | 168.196 | -0.1687 | 55.56 | 2 | 12 | 1 | 3 | 0.622533 |
5yjk | 2.4 | 2,017 | 8VX | A | 301 | ic50 | = | 0.82 | uM | -6.086186 | MOAD | ic50=0.82uM | P49862 | Kallikrein-7 | COc1ccc(Cl)cc1C[C@@H]1CNC(=NN(C)C)CN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O | 536.054 | 1.8564 | 120.41 | 8 | 36 | 2 | 7 | 0.494863 |
5yjm | 1.9 | 2,017 | 8W3 | A | 304 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P23946 | human chymase | CC[C@@H](NC(=O)N1CC(=NOc2ccccc2)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1 | 593.06 | 3.1382 | 158.41 | 9 | 42 | 3 | 8 | 0.252413 |
5yjp | 1.8 | 2,017 | 8W6 | A | 304 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | P23946 | human chymase | CCON=C1CN(C(=O)N[C@H](CC)c2ccc(C(=O)[O-])cc2)C(=O)[C@H](Cc2cc(Cl)ccc2OC)CN1 | 530.001 | 2.5135 | 132.39 | 9 | 37 | 2 | 7 | 0.476798 |
5yjw | 1.85 | 2,018 | SMA | A | 626 | ic50 | = | 107 | nM | -6.970616 | MOAD | ic50=107.0nM | P32340 | Rotenone-insensitive NADH-ubiquinone oxidoreductase, mitochondrial | C/C=C(C)/C=C\C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
5yjw | 1.85 | 2,018 | SMA | A | 625 | ic50 | = | 107 | nM | -6.970616 | MOAD | ic50=107.0nM | P32340 | Rotenone-insensitive NADH-ubiquinone oxidoreductase, mitochondrial | C/C=C(C)\C=C\C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
5yl2 | 2.09 | 2,018 | 8WU | B | 504 | kd | = | 31.69 | uM | -4.499078 | MOAD | Kd=31.69uM | Q2XVP4,P02554 | Tubulin alpha-1B chain,Tubulin beta chain | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1O | 366.413 | 4.4897 | 64.99 | 5 | 27 | 1 | 5 | 0.62385 |
5yl2 | 2.09 | 2,018 | 8WU | D | 503 | kd | = | 31.69 | uM | -4.499078 | MOAD | Kd=31.69uM | Q2XVP4,P02554 | Tubulin alpha-1B chain,Tubulin beta chain | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1O | 366.413 | 4.4897 | 64.99 | 5 | 27 | 1 | 5 | 0.62385 |
5ylt | 1.69 | 2,018 | C7N | A | 402 | ic50 | = | 0.41 | uM | -6.387216 | MOAD | ic50=0.41uM | Q8WTS6 | Histone-lysine N-methyltransferase SETD7 | C[NH+]1CCC(=C2c3ccccc3C=Cc3cc(O)ccc32)CC1 | 304.413 | 2.9864 | 24.67 | 0 | 23 | 2 | 1 | 0.655565 |
5ylu | 2.79988962319 | 2,018 | HKT | A | 1101 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22.0nM | P19156 | Potassium-transporting ATPase alpha chain 1 | C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 | 346.407 | 1.6194 | 68.57 | 5 | 24 | 1 | 4 | 0.763245 |
5ylv | 2.79977781895 | 2,018 | 8WX | A | 1101 | ic50 | = | 101 | nM | -6.995679 | BindingDB | IC50=101nM | P19156 | Potassium-transporting ATPase alpha chain 1 | Cc1nc2c(OCc3ccccc3)cccn2c1CC#N | 277.327 | 3.2878 | 50.32 | 4 | 21 | 0 | 4 | 0.734952 |
5you | 1.503 | 2,018 | 8XX | A | 201 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | O60885 | Bromodomain-containing protein 4 | Cc1ccc(N(C)C(=O)c2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 | 363.461 | 3.60532 | 43.86 | 3 | 27 | 0 | 3 | 0.83679 |
5yov | 1.451 | 2,018 | 8XR | A | 201 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | O60885 | Bromodomain-containing protein 4 | Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(C)c1 | 391.515 | 4.66964 | 52.65 | 3 | 29 | 1 | 3 | 0.827207 |
5yp5 | 2.65 | 2,018 | 4CZ | A | 601 | ic50 | <= | 25,119 | nM | -4.599998 | BindingDB | IC50=<25119nM,EC50=25nM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3CC(C)C)s2)cc1 | 546.714 | 6.2144 | 93.2 | 10 | 38 | 1 | 6 | 0.238633 |
5yp6 | 2.2 | 2,018 | 4CX | A | 601 | ic50 | > | 0.000032 | M | -4.500313 | MOAD | ic50>3.16e-05M | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(C#N)c3)c(C(F)(F)F)c2)cc1 | 528.596 | 6.41738 | 87.03 | 8 | 37 | 1 | 4 | 0.365671 |
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