design_id string | vina_kcal_mol float64 | ligand_efficiency float64 | smiles string | mw float64 | clogp float64 | tpsa float64 | hbd int64 | hba int64 | rotatable_bonds int64 | heavy_atoms int64 | rings int64 | aromatic_rings int64 | fsp3 float64 | qed float64 | lipinski_violations int64 | cation_pi_lys183_A float64 | cation_pi_lys276_A float64 | cation_pi_lys173_A float64 | murcko_scaffold string | contact_residues string | structure_file string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
68_RPIA_II260830000115580722610a | -8.9 | 0.419 | COc1ccc(CC(C)c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1 | 388.51 | 5.34 | 41.57 | 1 | 2 | 5 | 29 | 4 | 3 | 0.32 | 0.641 | 1 | 5.57 | 6.47 | 12.42 | O=C1NCCN1c1ccc2ccc(CCc3ccccc3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580722610a_complex.pdb |
68_RPIA_II260830000115580724122a | -8.4 | 0.395 | Cc1cc2ccc([NH2+]C3CCC(CC(N)=[NH2+])CC3)cc2c(C)c1N1CCNC1=O | 395.55 | 1.25 | 100.56 | 4 | 1 | 5 | 29 | 4 | 2 | 0.478 | 0.348 | 0 | 5.36 | 6.43 | 12.42 | O=C1NCCN1c1ccc2ccc([NH2+]C3CCCCC3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580724122a_complex.pdb |
68_RPIA_II260830000115580727374a | -8.3 | 0.436 | Cc1cc2ccc(C(C)CC=CC(C)C)cc2c(C)c1N1CCNC1=O | 350.51 | 5.69 | 32.34 | 1 | 1 | 5 | 26 | 3 | 2 | 0.435 | 0.69 | 1 | 5.38 | 6.55 | 12.47 | O=C1NCCN1c1ccc2ccccc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580727374a_complex.pdb |
68_RPIA_II260830000115580792556a | -8.3 | 0.391 | Cc1cc2ccc(CC[NH2+]Cc3ccc(N)cc3)cc2c(C)c1N1CCNC1=O | 389.52 | 2.87 | 74.97 | 3 | 2 | 6 | 29 | 4 | 3 | 0.292 | 0.448 | 0 | 5.43 | 6.77 | 12.27 | O=C1NCCN1c1ccc2ccc(CC[NH2+]Cc3ccccc3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580792556a_complex.pdb |
68_RPIA_II260830000115580720018a | -8.2 | 0.386 | Cc1cc2ccc(CC3Cc4ccnc(Cl)c4C3)cc2c(C)c1N1CCNC1=O | 405.93 | 4.99 | 45.23 | 1 | 2 | 3 | 29 | 5 | 3 | 0.333 | 0.624 | 0 | 5.29 | 6.28 | 12.51 | O=C1NCCN1c1ccc2ccc(CC3Cc4ccncc4C3)cc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580720018a_complex.pdb |
68_RPIA_II260830000115580730755a | -8.2 | 0.415 | COc1c[nH]c(-c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1=O | 363.42 | 3.35 | 74.43 | 2 | 3 | 3 | 27 | 4 | 3 | 0.238 | 0.749 | 0 | 5.69 | 4.95 | 12.46 | O=C1NCCN1c1ccc2ccc(-c3cc(=O)cc[nH]3)cc2c1 | LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580730755a_complex.pdb |
68_RPIA_II2608300001155807109085a | -8.1 | 0.381 | Cc1cc2ccc(-c3ccc(NCC(N)=O)nc3)cc2c(C)c1N1CCNC1=O | 389.46 | 2.95 | 100.35 | 3 | 4 | 5 | 29 | 4 | 3 | 0.227 | 0.624 | 0 | 5.61 | 6.74 | 12.47 | O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1 | THR180; LYS183; ILE184; GLY187; TYR188; ASN272; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II2608300001155807109085a_complex.pdb |
68_RPIA_II260830000115580715263a | -8.1 | 0.381 | Cc1cc2ccc(NCC(C)c3cccc(Br)c3)cc2c(C)c1N1CCNC1=O | 452.4 | 5.96 | 44.37 | 2 | 2 | 5 | 29 | 4 | 3 | 0.292 | 0.502 | 1 | 5.35 | 6.43 | 12.53 | O=C1NCCN1c1ccc2ccc(NCCc3ccccc3)cc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580715263a_complex.pdb |
68_RPIA_II260830000115580750598a | -8.1 | 0.381 | Cc1cc2ccc(NCC(=O)NN=C3CCCC3)cc2c(C)c1N1CCNC1=O | 393.49 | 3.44 | 85.83 | 3 | 4 | 5 | 29 | 4 | 2 | 0.409 | 0.68 | 0 | 5.35 | 6.55 | 12.52 | O=C(CNc1ccc2ccc(N3CCNC3=O)cc2c1)NN=C1CCCC1 | THR180; LYS183; ILE184; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580750598a_complex.pdb |
68_RPIA_II260830000115580792799a | -8.1 | 0.395 | C#CCCC(=O)NCCOc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1 | 379.46 | 2.89 | 70.67 | 2 | 3 | 7 | 28 | 3 | 2 | 0.364 | 0.574 | 0 | 5.35 | 6.5 | 12.47 | O=C1NCCN1c1ccc2ccccc2c1 | THR180; LYS183; ILE184; ILE218; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580792799a_complex.pdb |
68_RPIA_II260830000115580797625a | -8.1 | 0.381 | Cc1cc2ccc(NC(=O)NCCn3cccc3)cc2c(C)c1N1CCNC1=O | 391.48 | 3.61 | 78.4 | 3 | 2 | 5 | 29 | 4 | 3 | 0.273 | 0.621 | 0 | 5.34 | 5.71 | 12.64 | O=C(NCCn1cccc1)Nc1ccc2ccc(N3CCNC3=O)cc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL281; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580797625a_complex.pdb |
68_RPIA_II2608300001155807118803a | -8 | 0.39 | Cc1cc2ccc(C(C)C3CCC(C)CC3O)cc2c(C)c1N1CCNC1=O | 380.53 | 4.89 | 52.57 | 2 | 2 | 3 | 28 | 4 | 2 | 0.542 | 0.797 | 0 | 5.3 | 6.35 | 12.61 | O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II2608300001155807118803a_complex.pdb |
68_RPIA_II260830000115580713299a | -8 | 0.39 | CC[NH2+]C1CCC(Cc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)CC1 | 380.56 | 3.67 | 48.95 | 2 | 1 | 5 | 28 | 4 | 2 | 0.542 | 0.817 | 0 | 5.44 | 6.1 | 12.73 | O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580713299a_complex.pdb |
68_RPIA_II2608300001155807133014a | -8 | 0.377 | Cc1cc2ccc(-c3ccc(C[NH+](C)C)nc3C)cc2c(C)c1N1CCNC1=O | 389.52 | 3 | 49.67 | 2 | 2 | 4 | 29 | 4 | 3 | 0.333 | 0.721 | 0 | 5.55 | 4.82 | 12.29 | O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II2608300001155807133014a_complex.pdb |
68_RPIA_II2608300001155807137755a | -8 | 0.404 | Cc1cc2ccc(CCCC3(C)CC3CO)cc2c(C)c1N1CCNC1=O | 366.51 | 4.33 | 52.57 | 2 | 2 | 6 | 27 | 4 | 2 | 0.522 | 0.8 | 0 | 5.39 | 6.5 | 12.39 | O=C1NCCN1c1ccc2ccc(CCCC3CC3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II2608300001155807137755a_complex.pdb |
68_RPIA_II260830000115580738965a | -8 | 0.377 | Cc1cc2ccc(OCc3ccc4[nH]nnc4c3)cc2c(C)c1N1CCNC1=O | 387.44 | 3.84 | 83.14 | 2 | 4 | 4 | 29 | 5 | 4 | 0.227 | 0.557 | 0 | 5.43 | 5.68 | 12.65 | O=C1NCCN1c1ccc2ccc(OCc3ccc4[nH]nnc4c3)cc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580738965a_complex.pdb |
68_RPIA_II260830000115580745135a | -8 | 0.42 | CCCC#CCCCc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1 | 348.49 | 5.11 | 32.34 | 1 | 1 | 5 | 26 | 3 | 2 | 0.435 | 0.591 | 1 | 5.34 | 6.2 | 12.66 | O=C1NCCN1c1ccc2ccccc2c1 | THR180; LYS183; ILE184; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580745135a_complex.pdb |
68_RPIA_II260830000115580749275a | -8 | 0.39 | Cc1cc2ccc(C(=O)NC3CCC([NH3+])CC3)cc2c(C)c1N1CCNC1=O | 381.5 | 2.27 | 89.08 | 3 | 2 | 3 | 28 | 4 | 2 | 0.455 | 0.761 | 0 | 5.69 | 7.25 | 12.34 | O=C(NC1CCCCC1)c1ccc2ccc(N3CCNC3=O)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580749275a_complex.pdb |
68_RPIA_II260830000115580751159a | -8 | 0.39 | Cc1cc2ccc(CCc3cccc(=O)n3[O-])cc2c(C)c1N1CCNC1=O | 376.44 | 3.28 | 77.4 | 1 | 3 | 4 | 28 | 4 | 3 | 0.273 | 0.759 | 0 | 5.38 | 5.31 | 12.48 | O=C1NCCN1c1ccc2ccc(CCc3cccc(=O)[nH]3)cc2c1 | LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580751159a_complex.pdb |
68_RPIA_II260830000115580760285a | -8 | 0.39 | Cc1cc2ccc(CCCCC3(C)OCCO3)cc2c(C)c1N1CCNC1=O | 382.5 | 4.46 | 50.8 | 1 | 3 | 6 | 28 | 4 | 2 | 0.522 | 0.751 | 0 | 5.52 | 6.79 | 12.42 | O=C1NCCN1c1ccc2ccc(CCCCC3OCCO3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580760285a_complex.pdb |
68_RPIA_II260830000115580776658a | -8 | 0.377 | Cc1cc(CCCc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)ccc1F | 390.5 | 5.61 | 32.34 | 1 | 1 | 5 | 29 | 4 | 3 | 0.32 | 0.603 | 1 | 5.37 | 6.63 | 12.38 | O=C1NCCN1c1ccc2ccc(CCCc3ccccc3)cc2c1 | THR180; LYS183; ILE184; GLY187; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290 | structures/68_RPIA_II260830000115580776658a_complex.pdb |
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