Compound detail

SMILES: C[NH2+]CCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Cl)cc23)-c2ccc(Cl)cc21

Formula: C21H21Cl2N4O2+ | MW: 432.3310000000002

LogP: 2.340200000000002 | TPSA: 81.81

HBA/HBD: 2/3 | RotB: 5

InChIKey: QXUWAKBBBRGFDW-UHFFFAOYSA-O

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

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator ×2 Retro-amide P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam Chlorine ×2

Ring system

Benzene ×2 Indole Pyrrole Isoindole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.887143	-
DOCK_BASE_INTER_RANK	-1.098810	-
DOCK_BASE_INTER_RANK	-0.816191	-
DOCK_BASE_INTER_RANK	-0.816316	-
DOCK_BASE_INTER_RANK	-0.776180	-
DOCK_BASE_INTER_RANK	-1.138820	-
DOCK_BASE_INTER_RANK	-1.138490	-
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	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	22	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	0.737295	-
DOCK_FINAL_RANK	0.957935	-
DOCK_FINAL_RANK	2.078264	-
DOCK_FINAL_RANK	3.576103	-
DOCK_FINAL_RANK	2.901744	-
DOCK_FINAL_RANK	5.141800	-
DOCK_FINAL_RANK	5.142493	-
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:ALA24	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU43	1	-
DOCK_IFP::A:GLU43	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY47	1	-
DOCK_IFP::A:GLY47	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE46	1	-
DOCK_IFP::A:ILE46	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU31	1	-
DOCK_IFP::A:LEU31	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS224	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::D:ALA268	1	-
DOCK_IFP::D:HIS267	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	0.635973	-
DOCK_MAX_CLASH_OVERLAP	0.635904	-
DOCK_MAX_CLASH_OVERLAP	0.635911	-
DOCK_MAX_CLASH_OVERLAP	0.635959	-
DOCK_MAX_CLASH_OVERLAP	0.635937	-
DOCK_MAX_CLASH_OVERLAP	0.635988	-
DOCK_MAX_CLASH_OVERLAP	0.635946	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	0.687227	-
DOCK_PRE_RANK	0.891631	-
DOCK_PRE_RANK	2.018840	-
DOCK_PRE_RANK	3.514117	-
DOCK_PRE_RANK	2.830558	-
DOCK_PRE_RANK	5.067913	-
DOCK_PRE_RANK	5.067888	-
DOCK_PRIMARY_POSE_ID	695	-
DOCK_PRIMARY_POSE_ID	4822	-
DOCK_PRIMARY_POSE_ID	6838	-
DOCK_PRIMARY_POSE_ID	10853	-
DOCK_PRIMARY_POSE_ID	14246	-
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_t02	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:ALA268;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:GLU192;A:GLY191;A:HIS222;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA365;A:ARG228;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS428;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL366	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCAFFOLD	O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	-
DOCK_SCORE	-22.999500	-
DOCK_SCORE	-29.623500	-
DOCK_SCORE	-23.561300	-
DOCK_SCORE	-23.644100	-
DOCK_SCORE	-21.733800	-
DOCK_SCORE	-34.438500	-
DOCK_SCORE	-34.386600	-
DOCK_SCORE_INTER	-25.727100	-
DOCK_SCORE_INTER	-31.865400	-
DOCK_SCORE_INTER	-23.669600	-
DOCK_SCORE_INTER	-23.673200	-
DOCK_SCORE_INTER	-22.509200	-
DOCK_SCORE_INTER	-33.025700	-
DOCK_SCORE_INTER	-33.016300	-
DOCK_SCORE_INTER_KCAL	-6.144815	-
DOCK_SCORE_INTER_KCAL	-7.610923	-
DOCK_SCORE_INTER_KCAL	-5.653389	-
DOCK_SCORE_INTER_KCAL	-5.654249	-
DOCK_SCORE_INTER_KCAL	-5.376232	-
DOCK_SCORE_INTER_KCAL	-7.888056	-
DOCK_SCORE_INTER_KCAL	-7.885811	-
DOCK_SCORE_INTER_NORM	-0.887143	-
DOCK_SCORE_INTER_NORM	-1.098810	-
DOCK_SCORE_INTER_NORM	-0.816191	-
DOCK_SCORE_INTER_NORM	-0.816316	-
DOCK_SCORE_INTER_NORM	-0.776180	-
DOCK_SCORE_INTER_NORM	-1.138820	-
DOCK_SCORE_INTER_NORM	-1.138490	-
DOCK_SCORE_INTRA	2.727640	-
DOCK_SCORE_INTRA	2.241970	-
DOCK_SCORE_INTRA	0.108207	-
DOCK_SCORE_INTRA	0.029027	-
DOCK_SCORE_INTRA	0.775415	-
DOCK_SCORE_INTRA	-1.412810	-
DOCK_SCORE_INTRA	-1.370310	-
DOCK_SCORE_INTRA_KCAL	0.651486	-
DOCK_SCORE_INTRA_KCAL	0.535486	-
DOCK_SCORE_INTRA_KCAL	0.025845	-
DOCK_SCORE_INTRA_KCAL	0.006933	-
DOCK_SCORE_INTRA_KCAL	0.185205	-
DOCK_SCORE_INTRA_KCAL	-0.337444	-
DOCK_SCORE_INTRA_KCAL	-0.327293	-
DOCK_SCORE_INTRA_NORM	0.094057	-
DOCK_SCORE_INTRA_NORM	0.077309	-
DOCK_SCORE_INTRA_NORM	0.003731	-
DOCK_SCORE_INTRA_NORM	0.001001	-
DOCK_SCORE_INTRA_NORM	0.026738	-
DOCK_SCORE_INTRA_NORM	-0.048718	-
DOCK_SCORE_INTRA_NORM	-0.047252	-
DOCK_SCORE_KCAL	-5.493339	-
DOCK_SCORE_KCAL	-7.075454	-
DOCK_SCORE_KCAL	-5.627522	-
DOCK_SCORE_KCAL	-5.647299	-
DOCK_SCORE_KCAL	-5.191031	-
DOCK_SCORE_KCAL	-8.225498	-
DOCK_SCORE_KCAL	-8.213102	-
DOCK_SCORE_NORM	-0.793086	-
DOCK_SCORE_NORM	-1.021500	-
DOCK_SCORE_NORM	-0.812460	-
DOCK_SCORE_NORM	-0.815315	-
DOCK_SCORE_NORM	-0.749441	-
DOCK_SCORE_NORM	-1.187530	-
DOCK_SCORE_NORM	-1.185750	-
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	T02_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	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_FORMULA	C21H21Cl2N4O2+	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_LOGP	2.340200	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_MW	432.331000	-
DOCK_SOURCE_NAME	OHD_Leishmania_257	-
DOCK_SOURCE_NAME	OHD_TB2023_29	-
DOCK_SOURCE_NAME	OHD_Leishmania_257	-
DOCK_SOURCE_NAME	OHD_TB2023_29	-
DOCK_SOURCE_NAME	OHD_Leishmania_257	-
DOCK_SOURCE_NAME	OHD_TB2023_29	-
DOCK_SOURCE_NAME	OHD_Leishmania_257	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_SOURCE_TPSA	81.810000	-
DOCK_STRAIN_DELTA	34.807046	-
DOCK_STRAIN_DELTA	42.245876	-
DOCK_STRAIN_DELTA	39.205105	-
DOCK_STRAIN_DELTA	40.354138	-
DOCK_STRAIN_DELTA	44.328614	-
DOCK_STRAIN_DELTA	45.457816	-
DOCK_STRAIN_DELTA	45.756004	-
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	T02	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T11	-
DOCK_TARGET	T17	-
DOCK_TARGET	T22	-
DOCK_TARGET	T22	-
EXACT_MASS	431.10360769209	Da
FORMULA	C21H21Cl2N4O2+	-
HBA	2	-
HBD	3	-
LOGP	2.340200000000002	-
MOL_WEIGHT	432.3310000000002	g/mol
QED_SCORE	0.5413780500863059	-
ROTATABLE_BONDS	5	-
TPSA	81.81	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
T17	T17	selection_import_t17	1	2.9017440946503426	-21.7338	-	-	-	Best pose

T17 — T17 1 poses · report selection_import_t17

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
10	2.9017440946503426	-0.77618	-21.7338	3	18	-	-	-	-	-	-	no	geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.3	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

OHD_Leishmania_257

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