Compound detail

SMILES: CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3ccc(Cl)nc3[nH]2)c1=O

Formula: C20H19Cl2N5O2 | MW: 432.31100000000015

LogP: 3.895500000000003 | TPSA: 77.73

HBA/HBD: 4/1 | RotB: 6

InChIKey: RDYREYRDYHMQKI-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic

Functional group

Chlorine ×2 Aryl ether Ether

Ring system

Benzene Pyridine Imidazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.940681	-
DOCK_BASE_INTER_RANK	-0.892365	-
DOCK_BASE_INTER_RANK	-0.947993	-
DOCK_BASE_INTER_RANK	-0.975500	-
DOCK_BASE_INTER_RANK	-0.902347	-
DOCK_BASE_INTER_RANK	-0.849387	-
DOCK_BASE_INTER_RANK	-0.646672	-
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	7.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	1.274602	-
DOCK_FINAL_RANK	1.406751	-
DOCK_FINAL_RANK	0.635030	-
DOCK_FINAL_RANK	1.431604	-
DOCK_FINAL_RANK	1.065985	-
DOCK_FINAL_RANK	1.247594	-
DOCK_FINAL_RANK	2.620939	-
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:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY39	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	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:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE224	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO115	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::D:ARG287	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	0.694726	-
DOCK_MAX_CLASH_OVERLAP	0.691349	-
DOCK_MAX_CLASH_OVERLAP	0.694765	-
DOCK_MAX_CLASH_OVERLAP	0.676004	-
DOCK_MAX_CLASH_OVERLAP	0.691322	-
DOCK_MAX_CLASH_OVERLAP	0.694768	-
DOCK_MAX_CLASH_OVERLAP	0.691309	-
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	1.231319	-
DOCK_PRE_RANK	1.377229	-
DOCK_PRE_RANK	0.578604	-
DOCK_PRE_RANK	1.403478	-
DOCK_PRE_RANK	1.031412	-
DOCK_PRE_RANK	1.207741	-
DOCK_PRE_RANK	2.596689	-
DOCK_PRIMARY_POSE_ID	66	-
DOCK_PRIMARY_POSE_ID	734	-
DOCK_PRIMARY_POSE_ID	2065	-
DOCK_PRIMARY_POSE_ID	2747	-
DOCK_PRIMARY_POSE_ID	3435	-
DOCK_PRIMARY_POSE_ID	6820	-
DOCK_PRIMARY_POSE_ID	12933	-
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_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2cccnc2[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2cccnc2[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2cccnc2[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1	-
DOCK_SCORE	-26.716700	-
DOCK_SCORE	-25.600300	-
DOCK_SCORE	-25.719400	-
DOCK_SCORE	-25.702100	-
DOCK_SCORE	-25.052600	-
DOCK_SCORE	-24.220800	-
DOCK_SCORE	-17.812400	-
DOCK_SCORE_INTER	-27.279800	-
DOCK_SCORE_INTER	-25.878600	-
DOCK_SCORE_INTER	-27.491800	-
DOCK_SCORE_INTER	-28.289500	-
DOCK_SCORE_INTER	-26.168000	-
DOCK_SCORE_INTER	-24.632200	-
DOCK_SCORE_INTER	-18.753500	-
DOCK_SCORE_INTER_KCAL	-6.515671	-
DOCK_SCORE_INTER_KCAL	-6.181000	-
DOCK_SCORE_INTER_KCAL	-6.566306	-
DOCK_SCORE_INTER_KCAL	-6.756834	-
DOCK_SCORE_INTER_KCAL	-6.250122	-
DOCK_SCORE_INTER_KCAL	-5.883302	-
DOCK_SCORE_INTER_KCAL	-4.479198	-
DOCK_SCORE_INTER_NORM	-0.940681	-
DOCK_SCORE_INTER_NORM	-0.892365	-
DOCK_SCORE_INTER_NORM	-0.947993	-
DOCK_SCORE_INTER_NORM	-0.975500	-
DOCK_SCORE_INTER_NORM	-0.902347	-
DOCK_SCORE_INTER_NORM	-0.849387	-
DOCK_SCORE_INTER_NORM	-0.646672	-
DOCK_SCORE_INTRA	0.563078	-
DOCK_SCORE_INTRA	0.278252	-
DOCK_SCORE_INTRA	1.772350	-
DOCK_SCORE_INTRA	2.587440	-
DOCK_SCORE_INTRA	1.061220	-
DOCK_SCORE_INTRA	0.411434	-
DOCK_SCORE_INTRA	0.941043	-
DOCK_SCORE_INTRA_KCAL	0.134489	-
DOCK_SCORE_INTRA_KCAL	0.066459	-
DOCK_SCORE_INTRA_KCAL	0.423319	-
DOCK_SCORE_INTRA_KCAL	0.618000	-
DOCK_SCORE_INTRA_KCAL	0.253468	-
DOCK_SCORE_INTRA_KCAL	0.098269	-
DOCK_SCORE_INTRA_KCAL	0.224764	-
DOCK_SCORE_INTRA_NORM	0.019416	-
DOCK_SCORE_INTRA_NORM	0.009595	-
DOCK_SCORE_INTRA_NORM	0.061116	-
DOCK_SCORE_INTRA_NORM	0.089222	-
DOCK_SCORE_INTRA_NORM	0.036594	-
DOCK_SCORE_INTRA_NORM	0.014187	-
DOCK_SCORE_INTRA_NORM	0.032450	-
DOCK_SCORE_KCAL	-6.381177	-
DOCK_SCORE_KCAL	-6.114529	-
DOCK_SCORE_KCAL	-6.142976	-
DOCK_SCORE_KCAL	-6.138844	-
DOCK_SCORE_KCAL	-5.983713	-
DOCK_SCORE_KCAL	-5.785041	-
DOCK_SCORE_KCAL	-4.254420	-
DOCK_SCORE_NORM	-0.921265	-
DOCK_SCORE_NORM	-0.882770	-
DOCK_SCORE_NORM	-0.886877	-
DOCK_SCORE_NORM	-0.886278	-
DOCK_SCORE_NORM	-0.863883	-
DOCK_SCORE_NORM	-0.835199	-
DOCK_SCORE_NORM	-0.614222	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.054232	-
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	0.001870	-
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	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_FORMULA	C20H19Cl2N5O2	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
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	3.895500	-
DOCK_SOURCE_LOGP	3.895500	-
DOCK_SOURCE_LOGP	3.895500	-
DOCK_SOURCE_LOGP	3.895500	-
DOCK_SOURCE_LOGP	3.895500	-
DOCK_SOURCE_LOGP	3.895500	-
DOCK_SOURCE_LOGP	3.895500	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_MW	432.311000	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
DOCK_SOURCE_NAME	OHD_TB2020_34	-
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	77.730000	-
DOCK_SOURCE_TPSA	77.730000	-
DOCK_SOURCE_TPSA	77.730000	-
DOCK_SOURCE_TPSA	77.730000	-
DOCK_SOURCE_TPSA	77.730000	-
DOCK_SOURCE_TPSA	77.730000	-
DOCK_SOURCE_TPSA	77.730000	-
DOCK_STRAIN_DELTA	31.354845	-
DOCK_STRAIN_DELTA	23.230469	-
DOCK_STRAIN_DELTA	37.833071	-
DOCK_STRAIN_DELTA	22.278469	-
DOCK_STRAIN_DELTA	26.441879	-
DOCK_STRAIN_DELTA	29.497417	-
DOCK_STRAIN_DELTA	19.450939	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
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	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T11	-
DOCK_TARGET	T20	-
EXACT_MASS	431.09158020800004	Da
FORMULA	C20H19Cl2N5O2	-
HBA	4	-
HBD	1	-
LOGP	3.895500000000003	-
MOL_WEIGHT	432.31100000000015	g/mol
QED_SCORE	0.46920488118045733	-
ROTATABLE_BONDS	6	-
TPSA	77.73	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	1.247594231706635	-24.2208	-	-	-	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
46	1.247594231706635	-0.849387	-24.2208	7	20	-	-	-	-	-	-	no	geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 29.5	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

OHD_TB2020_34

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