design_id string | smiles string | vina_kcal_mol float64 | mw float64 | clogp float64 | tpsa float64 | hbd int64 | hba int64 | rot_bonds int64 | rings int64 | fsp3 float64 | heavy_atoms int64 | structure_file string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
98_9BIG_II260920215026466353233a | Nc1nc2c(C3CC(C(=O)[O-])C4CCCC34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -9.4 | 430.5 | 2.06 | 125.4 | 2 | 7 | 3 | 6 | 0.417 | 32 | structures/98_9BIG_II260920215026466353233a_complex.pdb |
98_9BIG_II260920215026466328747a | Cc1cccc(C(C)Nc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1C | -9.3 | 426.5 | 4.58 | 97.3 | 3 | 6 | 4 | 5 | 0.24 | 32 | structures/98_9BIG_II260920215026466328747a_complex.pdb |
98_9BIG_II260920215026466321443a | CCc1cc(C(=O)[O-])cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1 | -9.2 | 426.5 | 2.38 | 125.4 | 2 | 7 | 4 | 5 | 0.167 | 32 | structures/98_9BIG_II260920215026466321443a_complex.pdb |
98_9BIG_II260920214821499971537a | CCCCCCC(C)=CC(C)c1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1 | -9.1 | 431.6 | 5.81 | 85.3 | 2 | 5 | 8 | 4 | 0.423 | 32 | structures/98_9BIG_II260920214821499971537a_complex.pdb |
98_9BIG_II2609202150264663115612a | Nc1nc2c(CCCNC(=O)c3ccon3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -9.1 | 431.5 | 2.14 | 140.4 | 3 | 8 | 6 | 5 | 0.227 | 32 | structures/98_9BIG_II2609202150264663115612a_complex.pdb |
98_9BIG_II2609202150264663121125a | Nc1nc2c(C(=O)C3CCC[NH2+]C3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -9.1 | 434.5 | -0.94 | 159.1 | 3 | 8 | 4 | 5 | 0.318 | 32 | structures/98_9BIG_II2609202150264663121125a_complex.pdb |
98_9BIG_II260920215026466343075a | Nc1nc2c(Sc3nc(N)c4nc[nH]c4n3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -9 | 444.5 | 2.19 | 165.8 | 4 | 10 | 3 | 6 | 0.1 | 32 | structures/98_9BIG_II260920215026466343075a_complex.pdb |
98_9BIG_II2609202150264663111212a | CCCN(Cc1ccoc1)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.9 | 416.5 | 3.8 | 101.7 | 2 | 7 | 6 | 5 | 0.261 | 31 | structures/98_9BIG_II2609202150264663111212a_complex.pdb |
98_9BIG_II260920215026466318607a | CC(C)(C)c1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc(=O)[nH]1 | -8.9 | 429.5 | 2.83 | 131.1 | 3 | 7 | 2 | 5 | 0.261 | 32 | structures/98_9BIG_II260920215026466318607a_complex.pdb |
98_9BIG_II260920215026466320211a | Nc1nc2c(-c3c(Br)oc4ccccc34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.9 | 474.3 | 4.96 | 98.5 | 2 | 6 | 2 | 6 | 0.087 | 31 | structures/98_9BIG_II260920215026466320211a_complex.pdb |
98_9BIG_II2609202150264663107275a | Nc1nc2c(CCc3cc(O)c(Br)cc3O)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.8 | 494.3 | 3.74 | 125.8 | 4 | 7 | 4 | 5 | 0.174 | 32 | structures/98_9BIG_II2609202150264663107275a_complex.pdb |
98_9BIG_II2609202150264663120970a | Nc1nc2c(NCC3C[NH+]4CCCC4CO3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.8 | 434.5 | 0.64 | 111 | 4 | 7 | 4 | 6 | 0.435 | 32 | structures/98_9BIG_II2609202150264663120970a_complex.pdb |
98_9BIG_II2609202150264663133728a | CC1(C)C2CC=C(CCc3ccc([C@@H]4CC(=O)Nc5ccccc54)n4nc(N)nc34)C1C2 | -8.8 | 427.6 | 4.71 | 85.3 | 2 | 5 | 4 | 7 | 0.423 | 32 | structures/98_9BIG_II2609202150264663133728a_complex.pdb |
98_9BIG_II2609202150264663141127a | Cc1nc2[nH]c(=O)oc2cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.8 | 427.4 | 2.59 | 144.2 | 3 | 8 | 2 | 6 | 0.136 | 32 | structures/98_9BIG_II2609202150264663141127a_complex.pdb |
98_9BIG_II260920215026466314267a | Nc1nc2c(NC3C[NH2+]CC(C(=O)[O-])C3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.8 | 421.5 | -1.1 | 154.1 | 4 | 8 | 4 | 5 | 0.333 | 31 | structures/98_9BIG_II260920215026466314267a_complex.pdb |
98_9BIG_II260920215026466359160a | Nc1nc2c(NCc3cc(C4CCC4)on3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.8 | 429.5 | 3.65 | 123.4 | 3 | 8 | 5 | 6 | 0.304 | 32 | structures/98_9BIG_II260920215026466359160a_complex.pdb |
98_9BIG_II260920215026466362684a | NC(=O)c1cn(C(CO)c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cn1 | -8.8 | 432.4 | 0.66 | 166.4 | 4 | 9 | 5 | 5 | 0.19 | 32 | structures/98_9BIG_II260920215026466362684a_complex.pdb |
98_9BIG_II260920215026466380100a | Cn1cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2ccc(Cl)cc21 | -8.8 | 442.9 | 4.6 | 90.2 | 2 | 6 | 2 | 6 | 0.125 | 32 | structures/98_9BIG_II260920215026466380100a_complex.pdb |
98_9BIG_II2609202150264663130141a | Nc1nc2c(CC[NH+]3CC4CCC(C3)C4=O)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.7 | 431.5 | 0.82 | 106.8 | 3 | 6 | 4 | 6 | 0.417 | 32 | structures/98_9BIG_II2609202150264663130141a_complex.pdb |
98_9BIG_II2609202150264663130620a | CC(=O)c1c(O)[nH]c(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1O | -8.7 | 432.4 | 2.32 | 158.6 | 5 | 8 | 4 | 5 | 0.182 | 32 | structures/98_9BIG_II2609202150264663130620a_complex.pdb |
98_9BIG_II260920215026466322725a | Nc1nc2c(C(=O)c3coc(C(F)(F)F)n3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.7 | 442.4 | 3.02 | 128.4 | 2 | 8 | 3 | 5 | 0.15 | 32 | structures/98_9BIG_II260920215026466322725a_complex.pdb |
98_9BIG_II260920215026466325797a | CC1CCC(C(N)=O)CN1c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.7 | 419.5 | 1.88 | 131.6 | 3 | 7 | 3 | 5 | 0.364 | 31 | structures/98_9BIG_II260920215026466325797a_complex.pdb |
98_9BIG_II260920215026466357753a | Cc1ccc(CC[NH3+])cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.7 | 413.5 | 2.55 | 113 | 3 | 5 | 4 | 5 | 0.208 | 31 | structures/98_9BIG_II260920215026466357753a_complex.pdb |
98_9BIG_II260920215026466360648a | Nc1nc2c(Cn3cc(F)c(C(=O)[O-])n3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.7 | 420.4 | 0.53 | 143.3 | 2 | 9 | 4 | 5 | 0.15 | 31 | structures/98_9BIG_II260920215026466360648a_complex.pdb |
98_9BIG_II260920215026466375501a | CCc1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)ncc1C(=O)[O-] | -8.7 | 428.4 | 1.17 | 151.2 | 2 | 9 | 4 | 5 | 0.182 | 32 | structures/98_9BIG_II260920215026466375501a_complex.pdb |
98_9BIG_II2609202148214999138564a | Nc1nc2cc(-c3c[nH]c4ccc(CO)cc34)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.6 | 424.5 | 3.43 | 121.3 | 4 | 6 | 3 | 6 | 0.125 | 32 | structures/98_9BIG_II2609202148214999138564a_complex.pdb |
98_9BIG_II260920214821499966916a | Nc1nc2cc(CC3Cc4c3ccc(O)c4O)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.6 | 427.5 | 3.08 | 125.8 | 4 | 7 | 3 | 6 | 0.208 | 32 | structures/98_9BIG_II260920214821499966916a_complex.pdb |
98_9BIG_II2609202150264663121798a | Nc1nc2c(C(O)C#Cc3ccccc3F)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.6 | 427.4 | 3.01 | 105.5 | 3 | 6 | 2 | 5 | 0.125 | 32 | structures/98_9BIG_II2609202150264663121798a_complex.pdb |
98_9BIG_II260920215026466330316a | Nc1nc(N)nc(CCCc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1 | -8.6 | 430.5 | 1.31 | 176 | 4 | 10 | 5 | 5 | 0.238 | 32 | structures/98_9BIG_II260920215026466330316a_complex.pdb |
98_9BIG_II260920215026466342746a | C[NH2+]CCC(Oc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12)c1ccsc1 | -8.6 | 449.6 | 2.55 | 111.1 | 3 | 7 | 7 | 5 | 0.261 | 32 | structures/98_9BIG_II260920215026466342746a_complex.pdb |
98_9BIG_II260920215026466351512a | C=CC1(C(=O)[O-])CCC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)CC1 | -8.6 | 430.5 | 2.37 | 125.4 | 2 | 7 | 4 | 5 | 0.333 | 32 | structures/98_9BIG_II260920215026466351512a_complex.pdb |
98_9BIG_II260920215026466359894a | Nc1nc2c(-c3coc4ccc(O)cc34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.6 | 411.4 | 3.9 | 118.7 | 3 | 7 | 2 | 6 | 0.087 | 31 | structures/98_9BIG_II260920215026466359894a_complex.pdb |
98_9BIG_II260920215026466392436a | Cc1ccc2[nH]ccc2c1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.6 | 408.5 | 4.24 | 101.1 | 3 | 5 | 2 | 6 | 0.125 | 31 | structures/98_9BIG_II260920215026466392436a_complex.pdb |
98_9BIG_II260920215026466398141a | Nc1nc2c(C(=O)c3c(O)cc(F)cc3Cl)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.6 | 451.8 | 3.51 | 122.6 | 3 | 7 | 3 | 5 | 0.091 | 32 | structures/98_9BIG_II260920215026466398141a_complex.pdb |
98_9BIG_II2609202150264663111891a | Cn1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)nc2cccnc21 | -8.5 | 410.4 | 2.73 | 116 | 2 | 8 | 2 | 6 | 0.136 | 31 | structures/98_9BIG_II2609202150264663111891a_complex.pdb |
98_9BIG_II260920215026466314341a | Cc1ocnc1C(=O)NC(C)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.5 | 431.5 | 2.57 | 140.4 | 3 | 8 | 4 | 5 | 0.227 | 32 | structures/98_9BIG_II260920215026466314341a_complex.pdb |
98_9BIG_II260920215026466322387a | Cc1ccc2c(c1)C(=O)C(c1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)O2 | -8.5 | 425.4 | 3.41 | 111.6 | 2 | 7 | 2 | 6 | 0.167 | 32 | structures/98_9BIG_II260920215026466322387a_complex.pdb |
98_9BIG_II260920215026466342755a | Cc1nonc1COC(=O)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.5 | 419.4 | 1.83 | 150.5 | 2 | 10 | 4 | 5 | 0.2 | 31 | structures/98_9BIG_II260920215026466342755a_complex.pdb |
98_9BIG_II260920215026466356473a | Cn1nc2c(c1Cc1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)CCC2 | -8.5 | 413.5 | 2.6 | 103.1 | 2 | 7 | 3 | 6 | 0.304 | 31 | structures/98_9BIG_II260920215026466356473a_complex.pdb |
98_9BIG_II260920215026466374243a | Cc1cccc2c(-c3ccc([C@@H]4CC(=O)Nc5ccccc54)n4nc(N)nc34)c(=O)[nH]n12 | -8.5 | 425.5 | 2.7 | 122.6 | 3 | 7 | 2 | 6 | 0.13 | 32 | structures/98_9BIG_II260920215026466374243a_complex.pdb |
98_9BIG_II260920215026466399296a | Nc1nc2c(C(O)(CO)c3ccccc3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.5 | 415.5 | 2.01 | 125.8 | 4 | 7 | 4 | 5 | 0.174 | 31 | structures/98_9BIG_II260920215026466399296a_complex.pdb |
98_9BIG_II260920215026466399683a | Cc1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc2ccccn12 | -8.5 | 408.5 | 4.01 | 89.7 | 2 | 6 | 2 | 6 | 0.125 | 31 | structures/98_9BIG_II260920215026466399683a_complex.pdb |
98_9BIG_II2609202148214999118382a | CCC(c1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1)c1cc(C)on1 | -8.4 | 402.5 | 3.62 | 111.3 | 2 | 7 | 4 | 5 | 0.273 | 30 | structures/98_9BIG_II2609202148214999118382a_complex.pdb |
98_9BIG_II2609202148214999124058a | Nc1nc2cc(-c3c(-c4ccoc4)noc3N)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.4 | 427.4 | 3.28 | 150.5 | 3 | 9 | 3 | 6 | 0.091 | 32 | structures/98_9BIG_II2609202148214999124058a_complex.pdb |
98_9BIG_II260920214821499922078a | Nc1nc2cc(CCOCC(F)(F)C(F)F)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.4 | 437.4 | 3.25 | 94.5 | 2 | 6 | 7 | 4 | 0.35 | 31 | structures/98_9BIG_II260920214821499922078a_complex.pdb |
98_9BIG_II260920215026466306986a | Cc1cnc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2c1OCC2 | -8.4 | 412.5 | 3.09 | 107.4 | 2 | 7 | 2 | 6 | 0.217 | 31 | structures/98_9BIG_II260920215026466306986a_complex.pdb |
98_9BIG_II2609202150264663100049a | Nc1nc2c(C[NH2+]C3CCCCC3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.4 | 434.5 | 0.16 | 142.1 | 3 | 7 | 5 | 5 | 0.391 | 32 | structures/98_9BIG_II2609202150264663100049a_complex.pdb |
98_9BIG_II2609202150264663102958a | Cc1c(N)nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)nc1Cl | -8.4 | 420.9 | 2.79 | 137.1 | 3 | 8 | 2 | 5 | 0.15 | 30 | structures/98_9BIG_II2609202150264663102958a_complex.pdb |
98_9BIG_II2609202150264663127020a | Cn1cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2nc[nH]c(=O)c21 | -8.4 | 426.4 | 2.03 | 136 | 3 | 8 | 2 | 6 | 0.136 | 32 | structures/98_9BIG_II2609202150264663127020a_complex.pdb |
98_9BIG_II2609202150264663130990a | Nc1nc2c(-c3csc(C(=O)[O-])c3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.4 | 447.4 | 0.24 | 165.6 | 2 | 10 | 4 | 5 | 0.095 | 32 | structures/98_9BIG_II2609202150264663130990a_complex.pdb |
98_9BIG_II260920215026466319213a | Cn1cc(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c2cnccc21 | -8.4 | 423.5 | 3.26 | 103.1 | 2 | 7 | 3 | 6 | 0.167 | 32 | structures/98_9BIG_II260920215026466319213a_complex.pdb |
98_9BIG_II260920215026466340511a | CC1C(=O)NCC[NH+]1Cc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.4 | 406.5 | -0.31 | 118.8 | 4 | 6 | 3 | 5 | 0.333 | 30 | structures/98_9BIG_II260920215026466340511a_complex.pdb |
98_9BIG_II260920215026466340529a | NC(=[NH2+])c1cc(O)c(O)c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1 | -8.4 | 430.4 | 0.33 | 177.4 | 6 | 7 | 3 | 5 | 0.091 | 32 | structures/98_9BIG_II260920215026466340529a_complex.pdb |
98_9BIG_II260920215026466340542a | Cn1cccc1C1CCCN1c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.4 | 427.5 | 3.47 | 93.5 | 2 | 7 | 3 | 6 | 0.292 | 32 | structures/98_9BIG_II260920215026466340542a_complex.pdb |
98_9BIG_II260920215026466347905a | CC1(C)CCC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)OC1 | -8.4 | 391.5 | 3.66 | 94.5 | 2 | 6 | 2 | 5 | 0.409 | 29 | structures/98_9BIG_II260920215026466347905a_complex.pdb |
98_9BIG_II260920215026466351174a | CS(=O)(=O)c1ccc(CNc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)s1 | -8.4 | 468.6 | 2.86 | 131.5 | 3 | 9 | 5 | 5 | 0.19 | 32 | structures/98_9BIG_II260920215026466351174a_complex.pdb |
98_9BIG_II260920215026466383501a | Nc1nc2c(Cc3cc(C(=O)[O-])ccn3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.4 | 413.4 | 1.13 | 138.3 | 2 | 8 | 4 | 5 | 0.136 | 31 | structures/98_9BIG_II260920215026466383501a_complex.pdb |
98_9BIG_II260920215026466394571a | Nc1nc2c(-c3cscc3-c3ccccn3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.4 | 438.5 | 4.58 | 98.2 | 2 | 7 | 3 | 6 | 0.083 | 32 | structures/98_9BIG_II260920215026466394571a_complex.pdb |
98_9BIG_II2609202148214999116059a | Nc1nc2cc(-c3nc(-c4ccccc4)n[nH]3)cc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 422.5 | 3.24 | 126.9 | 3 | 7 | 3 | 6 | 0.087 | 32 | structures/98_9BIG_II2609202148214999116059a_complex.pdb |
98_9BIG_II260920214821499920092a | C#CCCCC(O)C(C)c1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1 | -8.3 | 403.5 | 3.05 | 105.5 | 3 | 6 | 6 | 4 | 0.348 | 30 | structures/98_9BIG_II260920214821499920092a_complex.pdb |
98_9BIG_II260920215026466303710a | Nc1nc2c(-c3ccc4c(c3)CC4)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 381.4 | 3.55 | 85.3 | 2 | 5 | 2 | 6 | 0.174 | 29 | structures/98_9BIG_II260920215026466303710a_complex.pdb |
98_9BIG_II2609202150264663106164a | Cc1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)nn2c1CCC2 | -8.3 | 399.5 | 2.9 | 103.1 | 2 | 7 | 2 | 6 | 0.273 | 30 | structures/98_9BIG_II2609202150264663106164a_complex.pdb |
98_9BIG_II2609202150264663111328a | Nc1nc2c(CC3CC[NH+]4CCC(O)C34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 419.5 | 0.37 | 110 | 4 | 6 | 3 | 6 | 0.435 | 31 | structures/98_9BIG_II2609202150264663111328a_complex.pdb |
98_9BIG_II2609202150264663124471a | CC(C)C(Cc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12)[NH+]1CCCC1 | -8.3 | 419.6 | 2.03 | 89.8 | 3 | 5 | 5 | 5 | 0.458 | 31 | structures/98_9BIG_II2609202150264663124471a_complex.pdb |
98_9BIG_II2609202150264663124501a | Nc1nc2c(OCc3ccnc(C(=O)[O-])c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 429.4 | 1.12 | 147.6 | 2 | 9 | 5 | 5 | 0.136 | 32 | structures/98_9BIG_II2609202150264663124501a_complex.pdb |
98_9BIG_II2609202150264663124958a | CCc1ccc(C(=O)[O-])cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.3 | 426.5 | 2.38 | 125.4 | 2 | 7 | 4 | 5 | 0.167 | 32 | structures/98_9BIG_II2609202150264663124958a_complex.pdb |
98_9BIG_II260920215026466322116a | CC(Nc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12)c1cccc(Cl)c1Cl | -8.3 | 467.4 | 5.27 | 97.3 | 3 | 6 | 4 | 5 | 0.174 | 32 | structures/98_9BIG_II260920215026466322116a_complex.pdb |
98_9BIG_II260920215026466328469a | CC=C(C)c1cccc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1 | -8.3 | 409.5 | 4.88 | 85.3 | 2 | 5 | 3 | 5 | 0.16 | 31 | structures/98_9BIG_II260920215026466328469a_complex.pdb |
98_9BIG_II260920215026466342019a | Cc1c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)sc2cccc(Cl)c12 | -8.3 | 460 | 5.63 | 85.3 | 2 | 6 | 2 | 6 | 0.125 | 32 | structures/98_9BIG_II260920215026466342019a_complex.pdb |
98_9BIG_II260920215026466354173a | Nc1nc2c(C3C(O)CC[NH+]4CCCC34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 419.5 | 0.68 | 110 | 4 | 6 | 2 | 6 | 0.435 | 31 | structures/98_9BIG_II260920215026466354173a_complex.pdb |
98_9BIG_II260920215026466360129a | CCC(c1cc(C(C)C)co1)c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.3 | 429.5 | 5.04 | 98.5 | 2 | 6 | 5 | 5 | 0.32 | 32 | structures/98_9BIG_II260920215026466360129a_complex.pdb |
98_9BIG_II260920215026466367416a | CCn1nc(CC(N)=O)nc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.3 | 431.5 | 1.09 | 159.1 | 3 | 9 | 5 | 5 | 0.238 | 32 | structures/98_9BIG_II260920215026466367416a_complex.pdb |
98_9BIG_II260920215026466369502a | Cc1c[nH]c(=O)c(Nc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1 | -8.3 | 401.4 | 2.53 | 130.2 | 4 | 7 | 3 | 5 | 0.143 | 30 | structures/98_9BIG_II260920215026466369502a_complex.pdb |
98_9BIG_II260920215026466369916a | Nc1nc2c(C3C(C(=O)[O-])C[NH2+]C3C(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 435.4 | -3.07 | 182.2 | 3 | 9 | 4 | 5 | 0.286 | 32 | structures/98_9BIG_II260920215026466369916a_complex.pdb |
98_9BIG_II260920215026466374505a | COc1cc(C(=O)[O-])nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c1 | -8.3 | 429.4 | 1.22 | 147.6 | 2 | 9 | 4 | 5 | 0.136 | 32 | structures/98_9BIG_II260920215026466374505a_complex.pdb |
98_9BIG_II260920215026466382734a | Cc1noc(C)c1CCCOc1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.3 | 432.5 | 3.4 | 120.6 | 2 | 8 | 6 | 5 | 0.304 | 32 | structures/98_9BIG_II260920215026466382734a_complex.pdb |
98_9BIG_II260920215026466382895a | Cc1[nH]c(=O)c(C(N)=O)cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.3 | 429.4 | 1.55 | 161.3 | 4 | 7 | 3 | 5 | 0.136 | 32 | structures/98_9BIG_II260920215026466382895a_complex.pdb |
98_9BIG_II260920215026466382971a | Nc1nc2c(C(=O)C(O)CC(=O)[O-])ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 394.4 | -0.53 | 162.7 | 3 | 9 | 5 | 4 | 0.211 | 29 | structures/98_9BIG_II260920215026466382971a_complex.pdb |
98_9BIG_II260920215026466385843a | CC1=CCC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)(C(C)C)CC1 | -8.3 | 415.5 | 4.81 | 85.3 | 2 | 5 | 3 | 5 | 0.4 | 31 | structures/98_9BIG_II260920215026466385843a_complex.pdb |
98_9BIG_II260920215026466386785b | Nc1nc2c(C(O)Cc3cccc(Cl)c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.3 | 433.9 | 3.72 | 105.5 | 3 | 6 | 4 | 5 | 0.174 | 31 | structures/98_9BIG_II260920215026466386785b_complex.pdb |
98_9BIG_II260920215026466389977a | COc1cc(C(N)=O)nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1 | -8.3 | 430.4 | 1.35 | 163.4 | 3 | 9 | 4 | 5 | 0.143 | 32 | structures/98_9BIG_II260920215026466389977a_complex.pdb |
98_9BIG_II260920215026466390692a | CC(C)n1c(O)c(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)[nH]c1=O | -8.3 | 433.5 | 2.15 | 143.3 | 4 | 8 | 4 | 5 | 0.273 | 32 | structures/98_9BIG_II260920215026466390692a_complex.pdb |
98_9BIG_II260920215026466397424a | CC(=N)C1C(=O)CC(c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)CC1=O | -8.3 | 430.5 | 2.46 | 143.3 | 3 | 8 | 3 | 5 | 0.304 | 32 | structures/98_9BIG_II260920215026466397424a_complex.pdb |
98_9BIG_II260920215026466398842a | C=C1C2OC3CCC1C3C(c1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)O2 | -8.3 | 429.5 | 3.16 | 103.8 | 2 | 7 | 2 | 8 | 0.375 | 32 | structures/98_9BIG_II260920215026466398842a_complex.pdb |
98_9BIG_II2609202148214999120666a | Cc1cc(Cl)ccc1C(O)Cc1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1 | -8.2 | 447.9 | 4.02 | 105.5 | 3 | 6 | 4 | 5 | 0.208 | 32 | structures/98_9BIG_II2609202148214999120666a_complex.pdb |
98_9BIG_II260920214821499947252a | Cc1ccc(-c2nnc(-c3cc([C@@H]4CC(=O)Nc5ccccc54)n4nc(N)nc4c3)o2)s1 | -8.2 | 443.5 | 3.87 | 124.2 | 2 | 9 | 3 | 6 | 0.136 | 32 | structures/98_9BIG_II260920214821499947252a_complex.pdb |
98_9BIG_II260920214821499950539a | CC(C[NH+](C)Cc1cc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc2c1)CS(C)(=O)=O | -8.2 | 457.6 | 0.48 | 123.9 | 3 | 7 | 7 | 4 | 0.409 | 32 | structures/98_9BIG_II260920214821499950539a_complex.pdb |
98_9BIG_II260920215026466301382a | Cc1ccc(C(C)(C)C)cc1-c1ccc([C@@H]2CC(=O)Nc3ccccc32)n2nc(N)nc12 | -8.2 | 425.5 | 5.06 | 85.3 | 2 | 5 | 2 | 5 | 0.269 | 32 | structures/98_9BIG_II260920215026466301382a_complex.pdb |
98_9BIG_II260920215026466304507a | C=Cc1cc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc(OC)c1O | -8.2 | 427.5 | 3.81 | 114.8 | 3 | 7 | 4 | 5 | 0.125 | 32 | structures/98_9BIG_II260920215026466304507a_complex.pdb |
98_9BIG_II260920215026466307459b | CCc1[nH]c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cc1C(=O)[O-] | -8.2 | 415.4 | 1.71 | 141.2 | 3 | 7 | 4 | 5 | 0.182 | 31 | structures/98_9BIG_II260920215026466307459b_complex.pdb |
98_9BIG_II260920215026466308041a | Nc1nc2c(-c3ccc([SH](=O)=O)c(N)c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.2 | 434.5 | 2.01 | 145.5 | 4 | 8 | 3 | 5 | 0.095 | 31 | structures/98_9BIG_II260920215026466308041a_complex.pdb |
98_9BIG_II2609202150264663119532a | CC(C)(C)n1ccc(Cc2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1 | -8.2 | 415.5 | 3.33 | 103.1 | 2 | 7 | 3 | 5 | 0.304 | 31 | structures/98_9BIG_II2609202150264663119532a_complex.pdb |
98_9BIG_II2609202150264663125365a | Cc1ccc(C)c2c1CC(c1ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc13)C2 | -8.2 | 423.5 | 4.28 | 85.3 | 2 | 5 | 2 | 6 | 0.269 | 32 | structures/98_9BIG_II2609202150264663125365a_complex.pdb |
98_9BIG_II2609202150264663125772a | NC(=[NH2+])c1cc(I)c(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)c(I)c1 | -8.2 | 650.2 | 2.13 | 136.9 | 4 | 5 | 3 | 5 | 0.091 | 32 | structures/98_9BIG_II2609202150264663125772a_complex.pdb |
98_9BIG_II260920215026466312657a | Nc1nc2c(C(=O)c3ccncc3N)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.2 | 399.4 | 1.99 | 141.3 | 3 | 8 | 3 | 5 | 0.095 | 30 | structures/98_9BIG_II260920215026466312657a_complex.pdb |
98_9BIG_II2609202150264663130229a | Cc1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)cn2c(C)nnc12 | -8.2 | 425.5 | 2.51 | 128.4 | 2 | 9 | 2 | 6 | 0.182 | 32 | structures/98_9BIG_II2609202150264663130229a_complex.pdb |
98_9BIG_II2609202150264663134367a | Nc1nc2c(-c3c[nH]c4cc(F)cc(O)c34)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.2 | 428.4 | 3.78 | 121.3 | 4 | 6 | 2 | 6 | 0.087 | 32 | structures/98_9BIG_II2609202150264663134367a_complex.pdb |
98_9BIG_II260920215026466313750a | COc1nc(N)nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)n1 | -8.2 | 403.4 | 1.23 | 159.2 | 3 | 10 | 3 | 5 | 0.158 | 30 | structures/98_9BIG_II260920215026466313750a_complex.pdb |
98_9BIG_II260920215026466315880a | COc1nc(-c2ccc([C@@H]3CC(=O)Nc4ccccc43)n3nc(N)nc23)ncc1C | -8.2 | 401.4 | 2.56 | 120.3 | 2 | 8 | 3 | 5 | 0.19 | 30 | structures/98_9BIG_II260920215026466315880a_complex.pdb |
98_9BIG_II260920215026466336285a | Nc1nc2c(Cc3cc(C(=O)[O-])oc(=O)c3)ccc([C@@H]3CC(=O)Nc4ccccc43)n2n1 | -8.2 | 430.4 | 0.69 | 155.6 | 2 | 9 | 4 | 5 | 0.136 | 32 | structures/98_9BIG_II260920215026466336285a_complex.pdb |
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