Compound detail

SMILES: O=C1/C(=C\N/N=C(\O)[C@H]2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1Cl

Formula: C25H18ClN3O5 | MW: 475.8880000000002

LogP: 4.169000000000002 | TPSA: 100.46000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: OMSUOGHKOWWGHU-DAKPFUFHSA-N

Recognized patterns

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

Highlighted: 1 pattern Imide Clear highlight

Bio motif

Acrylamide Catechol Michael acceptor N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Michael acceptor (extended) Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Tertiary amine Lactam ×2 Chlorine Aryl ether ×2 Imide Enone Imine Ether ×2 Alkene

Ring system

Benzene ×3 Benzodioxane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.859070	-
DOCK_BASE_INTER_RANK	-0.737126	-
DOCK_BASE_INTER_RANK	-0.748134	-
DOCK_BASE_INTER_RANK	-0.729279	-
DOCK_BASE_INTER_RANK	-0.656537	-
DOCK_BASE_INTER_RANK	-0.944570	-
DOCK_BASE_INTER_RANK	-0.774059	-
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	26.000000	-
DOCK_CLASH_COUNT	21.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	21.000000	-
DOCK_CLASH_COUNT	19.000000	-
DOCK_CLASH_COUNT	25.000000	-
DOCK_CLASH_COUNT	20.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	3.368114	-
DOCK_FINAL_RANK	3.452654	-
DOCK_FINAL_RANK	3.155644	-
DOCK_FINAL_RANK	4.097305	-
DOCK_FINAL_RANK	1.657628	-
DOCK_FINAL_RANK	2.392664	-
DOCK_FINAL_RANK	5.624929	-
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:ALA284	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS407	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE199	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL237	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA244	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:ASP71	1	-
DOCK_IFP::B:GLU82	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:SER76	1	-
DOCK_IFP::B:TRP81	1	-
DOCK_IFP::B:TYR408	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:LYS61	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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	0.664181	-
DOCK_MAX_CLASH_OVERLAP	0.664144	-
DOCK_MAX_CLASH_OVERLAP	0.664682	-
DOCK_MAX_CLASH_OVERLAP	0.664614	-
DOCK_MAX_CLASH_OVERLAP	0.664651	-
DOCK_MAX_CLASH_OVERLAP	0.664666	-
DOCK_MAX_CLASH_OVERLAP	0.664611	-
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	3.326836	-
DOCK_PRE_RANK	3.411004	-
DOCK_PRE_RANK	3.110352	-
DOCK_PRE_RANK	4.044001	-
DOCK_PRE_RANK	1.588648	-
DOCK_PRE_RANK	2.342827	-
DOCK_PRE_RANK	5.557473	-
DOCK_PRIMARY_POSE_ID	2569	-
DOCK_PRIMARY_POSE_ID	7313	-
DOCK_PRIMARY_POSE_ID	10056	-
DOCK_PRIMARY_POSE_ID	10726	-
DOCK_PRIMARY_POSE_ID	11395	-
DOCK_PRIMARY_POSE_ID	12713	-
DOCK_PRIMARY_POSE_ID	13409	-
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_t04	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL237;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	B:ALA244;B:ALA77;B:ARG74;B:ASN245;B:ASP71;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:SER76;B:TRP81;B:TYR408;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:TYR221;A:VAL362	-
DOCK_RESIDUE_CONTACTS	C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463	-
DOCK_SCAFFOLD	O=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1	-
DOCK_SCAFFOLD	O=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCORE	-28.691000	-
DOCK_SCORE	-23.024100	-
DOCK_SCORE	-25.011100	-
DOCK_SCORE	-25.630400	-
DOCK_SCORE	-23.089000	-
DOCK_SCORE	-33.992900	-
DOCK_SCORE	-26.358800	-
DOCK_SCORE_INTER	-29.208400	-
DOCK_SCORE_INTER	-25.062300	-
DOCK_SCORE_INTER	-25.436600	-
DOCK_SCORE_INTER	-24.795500	-
DOCK_SCORE_INTER	-22.322300	-
DOCK_SCORE_INTER	-32.115400	-
DOCK_SCORE_INTER	-26.318000	-
DOCK_SCORE_INTER_KCAL	-6.976310	-
DOCK_SCORE_INTER_KCAL	-5.986030	-
DOCK_SCORE_INTER_KCAL	-6.075430	-
DOCK_SCORE_INTER_KCAL	-5.922306	-
DOCK_SCORE_INTER_KCAL	-5.331592	-
DOCK_SCORE_INTER_KCAL	-7.670635	-
DOCK_SCORE_INTER_KCAL	-6.285949	-
DOCK_SCORE_INTER_NORM	-0.859070	-
DOCK_SCORE_INTER_NORM	-0.737126	-
DOCK_SCORE_INTER_NORM	-0.748134	-
DOCK_SCORE_INTER_NORM	-0.729279	-
DOCK_SCORE_INTER_NORM	-0.656537	-
DOCK_SCORE_INTER_NORM	-0.944570	-
DOCK_SCORE_INTER_NORM	-0.774059	-
DOCK_SCORE_INTRA	0.517360	-
DOCK_SCORE_INTRA	2.038180	-
DOCK_SCORE_INTRA	0.425492	-
DOCK_SCORE_INTRA	-0.834934	-
DOCK_SCORE_INTRA	-0.766765	-
DOCK_SCORE_INTRA	-1.877520	-
DOCK_SCORE_INTRA	-0.040773	-
DOCK_SCORE_INTRA_KCAL	0.123569	-
DOCK_SCORE_INTRA_KCAL	0.486811	-
DOCK_SCORE_INTRA_KCAL	0.101627	-
DOCK_SCORE_INTRA_KCAL	-0.199421	-
DOCK_SCORE_INTRA_KCAL	-0.183139	-
DOCK_SCORE_INTRA_KCAL	-0.448438	-
DOCK_SCORE_INTRA_KCAL	-0.009738	-
DOCK_SCORE_INTRA_NORM	0.015217	-
DOCK_SCORE_INTRA_NORM	0.059946	-
DOCK_SCORE_INTRA_NORM	0.012514	-
DOCK_SCORE_INTRA_NORM	-0.024557	-
DOCK_SCORE_INTRA_NORM	-0.022552	-
DOCK_SCORE_INTRA_NORM	-0.055221	-
DOCK_SCORE_INTRA_NORM	-0.001199	-
DOCK_SCORE_KCAL	-6.852731	-
DOCK_SCORE_KCAL	-5.499214	-
DOCK_SCORE_KCAL	-5.973801	-
DOCK_SCORE_KCAL	-6.121719	-
DOCK_SCORE_KCAL	-5.514715	-
DOCK_SCORE_KCAL	-8.119068	-
DOCK_SCORE_KCAL	-6.295694	-
DOCK_SCORE_NORM	-0.843854	-
DOCK_SCORE_NORM	-0.677180	-
DOCK_SCORE_NORM	-0.735620	-
DOCK_SCORE_NORM	-0.753836	-
DOCK_SCORE_NORM	-0.679089	-
DOCK_SCORE_NORM	-0.999791	-
DOCK_SCORE_NORM	-0.775259	-
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	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
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	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	4.169000	-
DOCK_SOURCE_LOGP	4.169000	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
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	100.460000	-
DOCK_SOURCE_TPSA	100.460000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_STRAIN_DELTA	30.279593	-
DOCK_STRAIN_DELTA	30.481755	-
DOCK_STRAIN_DELTA	32.405681	-
DOCK_STRAIN_DELTA	36.369079	-
DOCK_STRAIN_DELTA	43.394378	-
DOCK_STRAIN_DELTA	34.693959	-
DOCK_STRAIN_DELTA	42.742483	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T11	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
EXACT_MASS	475.09349835599994	Da
FORMULA	C25H18ClN3O5	-
HBA	6	-
HBD	2	-
LOGP	4.169000000000002	-
MOL_WEIGHT	475.8880000000002	g/mol
QED_SCORE	0.1930305032417551	-
ROTATABLE_BONDS	4	-
TPSA	100.46000000000001	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
T11	T11	selection_import_t11	1	3.4526540395330247	-23.0241	-	-	-	Best pose

T11 — T11 1 poses · report selection_import_t11

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
539	3.4526540395330247	-0.737126	-23.0241	7	14	-	-	-	-	-	-	no	geometry warning; 21 clashes; 1 protein clash; high strain Δ 30.5	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

Z31287542

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