Compound detail

SMILES: Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1

Formula: C23H24N2O6S | MW: 456.5200000000003

LogP: 2.588020000000001 | TPSA: 89.29

HBA/HBD: 6/- | RotB: 4

InChIKey: HJVYLFAPJPGKEE-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Carbonyl Clear highlight

Bio motif

Catechol Sulfonamide bioisostere N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×6 Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Sulfonamide Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Furan Benzofuran Benzodioxane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.803251	-
DOCK_BASE_INTER_RANK	-0.817321	-
DOCK_BASE_INTER_RANK	-0.788684	-
DOCK_BASE_INTER_RANK	-1.026660	-
DOCK_BASE_INTER_RANK	-1.003450	-
DOCK_BASE_INTER_RANK	-0.768862	-
DOCK_BASE_INTER_RANK	-0.943214	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_FINAL_RANK	1.567578	-
DOCK_FINAL_RANK	1.955063	-
DOCK_FINAL_RANK	2.466508	-
DOCK_FINAL_RANK	0.826203	-
DOCK_FINAL_RANK	1.001892	-
DOCK_FINAL_RANK	3.190016	-
DOCK_FINAL_RANK	3.739875	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN104	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.654386	-
DOCK_MAX_CLASH_OVERLAP	0.654380	-
DOCK_MAX_CLASH_OVERLAP	0.654390	-
DOCK_MAX_CLASH_OVERLAP	0.654353	-
DOCK_MAX_CLASH_OVERLAP	0.654424	-
DOCK_MAX_CLASH_OVERLAP	0.654386	-
DOCK_MAX_CLASH_OVERLAP	0.654335	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.550194	-
DOCK_PRE_RANK	1.936716	-
DOCK_PRE_RANK	2.445724	-
DOCK_PRE_RANK	0.808124	-
DOCK_PRE_RANK	0.983077	-
DOCK_PRE_RANK	3.172966	-
DOCK_PRE_RANK	3.707604	-
DOCK_PRIMARY_POSE_ID	556	-
DOCK_PRIMARY_POSE_ID	1229	-
DOCK_PRIMARY_POSE_ID	2565	-
DOCK_PRIMARY_POSE_ID	4564	-
DOCK_PRIMARY_POSE_ID	5260	-
DOCK_PRIMARY_POSE_ID	7309	-
DOCK_PRIMARY_POSE_ID	7965	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCAFFOLD	O=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	-
DOCK_SCORE	-24.460500	-
DOCK_SCORE	-24.503600	-
DOCK_SCORE	-22.864800	-
DOCK_SCORE	-32.982100	-
DOCK_SCORE	-32.067200	-
DOCK_SCORE	-24.761400	-
DOCK_SCORE	-29.731600	-
DOCK_SCORE_INTER	-25.704000	-
DOCK_SCORE_INTER	-26.154300	-
DOCK_SCORE_INTER	-25.237900	-
DOCK_SCORE_INTER	-32.853300	-
DOCK_SCORE_INTER	-32.110400	-
DOCK_SCORE_INTER	-24.603600	-
DOCK_SCORE_INTER	-30.182800	-
DOCK_SCORE_INTER_KCAL	-6.139298	-
DOCK_SCORE_INTER_KCAL	-6.246850	-
DOCK_SCORE_INTER_KCAL	-6.027971	-
DOCK_SCORE_INTER_KCAL	-7.846879	-
DOCK_SCORE_INTER_KCAL	-7.669441	-
DOCK_SCORE_INTER_KCAL	-5.876471	-
DOCK_SCORE_INTER_KCAL	-7.209041	-
DOCK_SCORE_INTER_NORM	-0.803251	-
DOCK_SCORE_INTER_NORM	-0.817321	-
DOCK_SCORE_INTER_NORM	-0.788684	-
DOCK_SCORE_INTER_NORM	-1.026660	-
DOCK_SCORE_INTER_NORM	-1.003450	-
DOCK_SCORE_INTER_NORM	-0.768862	-
DOCK_SCORE_INTER_NORM	-0.943214	-
DOCK_SCORE_INTRA	1.243500	-
DOCK_SCORE_INTRA	1.650620	-
DOCK_SCORE_INTRA	2.373140	-
DOCK_SCORE_INTRA	-0.128865	-
DOCK_SCORE_INTRA	0.043162	-
DOCK_SCORE_INTRA	-0.157840	-
DOCK_SCORE_INTRA	0.451232	-
DOCK_SCORE_INTRA_KCAL	0.297005	-
DOCK_SCORE_INTRA_KCAL	0.394244	-
DOCK_SCORE_INTRA_KCAL	0.566815	-
DOCK_SCORE_INTRA_KCAL	-0.030779	-
DOCK_SCORE_INTRA_KCAL	0.010309	-
DOCK_SCORE_INTRA_KCAL	-0.037699	-
DOCK_SCORE_INTRA_KCAL	0.107775	-
DOCK_SCORE_INTRA_NORM	0.038859	-
DOCK_SCORE_INTRA_NORM	0.051582	-
DOCK_SCORE_INTRA_NORM	0.074161	-
DOCK_SCORE_INTRA_NORM	-0.004027	-
DOCK_SCORE_INTRA_NORM	0.001349	-
DOCK_SCORE_INTRA_NORM	-0.004933	-
DOCK_SCORE_INTRA_NORM	0.014101	-
DOCK_SCORE_KCAL	-5.842293	-
DOCK_SCORE_KCAL	-5.852587	-
DOCK_SCORE_KCAL	-5.461166	-
DOCK_SCORE_KCAL	-7.877643	-
DOCK_SCORE_KCAL	-7.659122	-
DOCK_SCORE_KCAL	-5.914161	-
DOCK_SCORE_KCAL	-7.101274	-
DOCK_SCORE_NORM	-0.764392	-
DOCK_SCORE_NORM	-0.765739	-
DOCK_SCORE_NORM	-0.714524	-
DOCK_SCORE_NORM	-1.030690	-
DOCK_SCORE_NORM	-1.002100	-
DOCK_SCORE_NORM	-0.773794	-
DOCK_SCORE_NORM	-0.929113	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_FORMULA	C23H24N2O6S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_LOGP	2.588020	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_MW	456.520000	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_NAME	Z29514151	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_SOURCE_TPSA	89.290000	-
DOCK_STRAIN_DELTA	13.484999	-
DOCK_STRAIN_DELTA	14.421757	-
DOCK_STRAIN_DELTA	16.628162	-
DOCK_STRAIN_DELTA	14.164649	-
DOCK_STRAIN_DELTA	14.862351	-
DOCK_STRAIN_DELTA	13.151285	-
DOCK_STRAIN_DELTA	25.019135	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T04	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
EXACT_MASS	456.1355074879999	Da
FORMULA	C23H24N2O6S	-
HBA	6	-
HBD	0	-
LOGP	2.588020000000001	-
MOL_WEIGHT	456.5200000000003	g/mol
QED_SCORE	0.5996384888710729	-
ROTATABLE_BONDS	4	-
TPSA	89.29	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T04	T04	selection_import_t04	1	2.4665076274441677	-22.8648	-	-	-	Best pose

T04 — T04 1 poses · report selection_import_t04

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
532	2.4665076274441677	-0.788684	-22.8648	3	14	-	-	-	-	-	-	no	geometry warning; 12 clashes; 1 protein clash; 2 cofactor-context clashes	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

Z29514151

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer