Compound detail

SMILES: NC(=O)c1ncc(N[C@@H]2CCC[NH2+]C2)nc1Nc1cccc(Cl)c1

Formula: C16H20ClN6O+ | MW: 347.8299999999999

LogP: 1.1102000000000003 | TPSA: 109.54

HBA/HBD: 5/4 | RotB: 5

InChIKey: KETVDYPMYWKUPE-GFCCVEGCSA-O

Recognized patterns

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

Highlighted: 1 pattern Secondary amine Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine ×2 Chlorine

Ring system

Benzene Pyrazine Pipecolinyl ring

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.064230	-
DOCK_BASE_INTER_RANK	-1.085010	-
DOCK_BASE_INTER_RANK	-0.980685	-
DOCK_BASE_INTER_RANK	-1.334850	-
DOCK_BASE_INTER_RANK	-1.357530	-
DOCK_BASE_INTER_RANK	-1.012120	-
DOCK_BASE_INTER_RANK	-0.896860	-
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	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	1.018723	-
DOCK_FINAL_RANK	0.799006	-
DOCK_FINAL_RANK	0.844783	-
DOCK_FINAL_RANK	1.836366	-
DOCK_FINAL_RANK	1.292904	-
DOCK_FINAL_RANK	3.079495	-
DOCK_FINAL_RANK	3.618412	-
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:ALA96	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY39	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	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:LEU17	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE135	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER218	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER89	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	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	0.671501	-
DOCK_MAX_CLASH_OVERLAP	0.671539	-
DOCK_MAX_CLASH_OVERLAP	0.671493	-
DOCK_MAX_CLASH_OVERLAP	0.671442	-
DOCK_MAX_CLASH_OVERLAP	0.671488	-
DOCK_MAX_CLASH_OVERLAP	0.671491	-
DOCK_MAX_CLASH_OVERLAP	0.671457	-
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	0.992911	-
DOCK_PRE_RANK	0.753293	-
DOCK_PRE_RANK	0.823676	-
DOCK_PRE_RANK	1.821355	-
DOCK_PRE_RANK	1.209746	-
DOCK_PRE_RANK	3.036754	-
DOCK_PRE_RANK	3.530319	-
DOCK_PRIMARY_POSE_ID	133	-
DOCK_PRIMARY_POSE_ID	801	-
DOCK_PRIMARY_POSE_ID	3487	-
DOCK_PRIMARY_POSE_ID	4162	-
DOCK_PRIMARY_POSE_ID	4867	-
DOCK_PRIMARY_POSE_ID	6874	-
DOCK_PRIMARY_POSE_ID	11625	-
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_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE135;A:PHE32;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:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:GLY205;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2cncc(NC3CCC[NH2+]C3)n2)cc1	-
DOCK_SCORE	-25.278400	-
DOCK_SCORE	-22.154100	-
DOCK_SCORE	-22.793400	-
DOCK_SCORE	-35.336200	-
DOCK_SCORE	-22.431100	-
DOCK_SCORE	-19.485600	-
DOCK_SCORE	-11.277900	-
DOCK_SCORE_INTER	-25.541500	-
DOCK_SCORE_INTER	-26.040300	-
DOCK_SCORE_INTER	-23.536400	-
DOCK_SCORE_INTER	-32.036300	-
DOCK_SCORE_INTER	-32.580800	-
DOCK_SCORE_INTER	-24.290800	-
DOCK_SCORE_INTER	-21.524600	-
DOCK_SCORE_INTER_KCAL	-6.100485	-
DOCK_SCORE_INTER_KCAL	-6.219621	-
DOCK_SCORE_INTER_KCAL	-5.621575	-
DOCK_SCORE_INTER_KCAL	-7.651742	-
DOCK_SCORE_INTER_KCAL	-7.781794	-
DOCK_SCORE_INTER_KCAL	-5.801760	-
DOCK_SCORE_INTER_KCAL	-5.141065	-
DOCK_SCORE_INTER_NORM	-1.064230	-
DOCK_SCORE_INTER_NORM	-1.085010	-
DOCK_SCORE_INTER_NORM	-0.980685	-
DOCK_SCORE_INTER_NORM	-1.334850	-
DOCK_SCORE_INTER_NORM	-1.357530	-
DOCK_SCORE_INTER_NORM	-1.012120	-
DOCK_SCORE_INTER_NORM	-0.896860	-
DOCK_SCORE_INTRA	0.263154	-
DOCK_SCORE_INTRA	3.886180	-
DOCK_SCORE_INTRA	0.743000	-
DOCK_SCORE_INTRA	-3.299900	-
DOCK_SCORE_INTRA	10.149800	-
DOCK_SCORE_INTRA	4.805210	-
DOCK_SCORE_INTRA	10.246700	-
DOCK_SCORE_INTRA_KCAL	0.062853	-
DOCK_SCORE_INTRA_KCAL	0.928199	-
DOCK_SCORE_INTRA_KCAL	0.177463	-
DOCK_SCORE_INTRA_KCAL	-0.788168	-
DOCK_SCORE_INTRA_KCAL	2.424239	-
DOCK_SCORE_INTRA_KCAL	1.147705	-
DOCK_SCORE_INTRA_KCAL	2.447383	-
DOCK_SCORE_INTRA_NORM	0.010965	-
DOCK_SCORE_INTRA_NORM	0.161924	-
DOCK_SCORE_INTRA_NORM	0.030958	-
DOCK_SCORE_INTRA_NORM	-0.137496	-
DOCK_SCORE_INTRA_NORM	0.422907	-
DOCK_SCORE_INTRA_NORM	0.200217	-
DOCK_SCORE_INTRA_NORM	0.426945	-
DOCK_SCORE_KCAL	-6.037645	-
DOCK_SCORE_KCAL	-5.291418	-
DOCK_SCORE_KCAL	-5.444112	-
DOCK_SCORE_KCAL	-8.439910	-
DOCK_SCORE_KCAL	-5.357579	-
DOCK_SCORE_KCAL	-4.654058	-
DOCK_SCORE_KCAL	-2.693681	-
DOCK_SCORE_NORM	-1.053270	-
DOCK_SCORE_NORM	-0.923086	-
DOCK_SCORE_NORM	-0.949727	-
DOCK_SCORE_NORM	-1.472340	-
DOCK_SCORE_NORM	-0.934627	-
DOCK_SCORE_NORM	-0.811900	-
DOCK_SCORE_NORM	-0.469914	-
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	T06_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	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_FORMULA	C16H20ClN6O+	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_LOGP	1.110200	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_MW	347.830000	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_NAME	KB_HAT_118	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_SOURCE_TPSA	109.540000	-
DOCK_STRAIN_DELTA	20.626572	-
DOCK_STRAIN_DELTA	32.622528	-
DOCK_STRAIN_DELTA	16.905714	-
DOCK_STRAIN_DELTA	10.987027	-
DOCK_STRAIN_DELTA	49.234680	-
DOCK_STRAIN_DELTA	31.067704	-
DOCK_STRAIN_DELTA	51.192659	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T18	-
EXACT_MASS	347.13816336009	Da
FORMULA	C16H20ClN6O+	-
HBA	5	-
HBD	4	-
LOGP	1.1102000000000003	-
MOL_WEIGHT	347.8299999999999	g/mol
QED_SCORE	0.6474311117864404	-
ROTATABLE_BONDS	5	-
TPSA	109.54	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
T18	T18	selection_import_t18	1	3.618412026689628	-11.2779	-	-	-	Best pose

T18 — T18 1 poses · report selection_import_t18

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
104	3.618412026689628	-0.89686	-11.2779	5	15	-	-	-	-	-	-	no	geometry warning; 9 clashes; 2 protein clashes; high strain Δ 51.2	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

KB_HAT_118

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