Compound detail

SMILES: Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1

Formula: C21H25N5OS | MW: 395.5320000000002

LogP: 4.2913200000000025 | TPSA: 82.96

HBA/HBD: 7/3 | RotB: 6

InChIKey: LHVUZIHFLUPGOR-SAABIXHNSA-N

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2

Functional group

Secondary amine ×2 Alcohol

Ring system

Benzene Pyrimidine Thiazole Cyclohexane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.927371	-
DOCK_BASE_INTER_RANK	-0.891430	-
DOCK_BASE_INTER_RANK	-0.872416	-
DOCK_BASE_INTER_RANK	-0.755315	-
DOCK_BASE_INTER_RANK	-1.372360	-
DOCK_BASE_INTER_RANK	-0.696089	-
DOCK_BASE_INTER_RANK	-0.988760	-
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	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	0.878730	-
DOCK_FINAL_RANK	2.114460	-
DOCK_FINAL_RANK	2.239761	-
DOCK_FINAL_RANK	2.929604	-
DOCK_FINAL_RANK	2.600009	-
DOCK_FINAL_RANK	1.362091	-
DOCK_FINAL_RANK	2.323412	-
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:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	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:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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	0.680543	-
DOCK_MAX_CLASH_OVERLAP	0.680542	-
DOCK_MAX_CLASH_OVERLAP	0.680527	-
DOCK_MAX_CLASH_OVERLAP	0.680485	-
DOCK_MAX_CLASH_OVERLAP	0.680613	-
DOCK_MAX_CLASH_OVERLAP	0.680577	-
DOCK_MAX_CLASH_OVERLAP	0.680522	-
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	0.835248	-
DOCK_PRE_RANK	2.066961	-
DOCK_PRE_RANK	2.199155	-
DOCK_PRE_RANK	2.904626	-
DOCK_PRE_RANK	2.559932	-
DOCK_PRE_RANK	1.323068	-
DOCK_PRE_RANK	2.286440	-
DOCK_PRIMARY_POSE_ID	134	-
DOCK_PRIMARY_POSE_ID	6152	-
DOCK_PRIMARY_POSE_ID	9591	-
DOCK_PRIMARY_POSE_ID	11626	-
DOCK_PRIMARY_POSE_ID	12295	-
DOCK_PRIMARY_POSE_ID	13011	-
DOCK_PRIMARY_POSE_ID	13647	-
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_t10	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE367;C:PRO336;C:SER162;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1	-
DOCK_SCORE	-30.425500	-
DOCK_SCORE	-27.667200	-
DOCK_SCORE	-27.740200	-
DOCK_SCORE	-23.976400	-
DOCK_SCORE	-42.781900	-
DOCK_SCORE	-21.870500	-
DOCK_SCORE	-30.023800	-
DOCK_SCORE_INTER	-25.966400	-
DOCK_SCORE_INTER	-24.960000	-
DOCK_SCORE_INTER	-24.427600	-
DOCK_SCORE_INTER	-21.148800	-
DOCK_SCORE_INTER	-38.426200	-
DOCK_SCORE_INTER	-19.490500	-
DOCK_SCORE_INTER	-27.685300	-
DOCK_SCORE_INTER_KCAL	-6.201971	-
DOCK_SCORE_INTER_KCAL	-5.961596	-
DOCK_SCORE_INTER_KCAL	-5.834435	-
DOCK_SCORE_INTER_KCAL	-5.051306	-
DOCK_SCORE_INTER_KCAL	-9.177944	-
DOCK_SCORE_INTER_KCAL	-4.655228	-
DOCK_SCORE_INTER_KCAL	-6.612523	-
DOCK_SCORE_INTER_NORM	-0.927371	-
DOCK_SCORE_INTER_NORM	-0.891430	-
DOCK_SCORE_INTER_NORM	-0.872416	-
DOCK_SCORE_INTER_NORM	-0.755315	-
DOCK_SCORE_INTER_NORM	-1.372360	-
DOCK_SCORE_INTER_NORM	-0.696089	-
DOCK_SCORE_INTER_NORM	-0.988760	-
DOCK_SCORE_INTRA	-4.459060	-
DOCK_SCORE_INTRA	-2.707150	-
DOCK_SCORE_INTRA	-3.312560	-
DOCK_SCORE_INTRA	-2.827570	-
DOCK_SCORE_INTRA	-4.355640	-
DOCK_SCORE_INTRA	-2.380050	-
DOCK_SCORE_INTRA	-2.338480	-
DOCK_SCORE_INTRA_KCAL	-1.065029	-
DOCK_SCORE_INTRA_KCAL	-0.646592	-
DOCK_SCORE_INTRA_KCAL	-0.791192	-
DOCK_SCORE_INTRA_KCAL	-0.675354	-
DOCK_SCORE_INTRA_KCAL	-1.040327	-
DOCK_SCORE_INTRA_KCAL	-0.568465	-
DOCK_SCORE_INTRA_KCAL	-0.558537	-
DOCK_SCORE_INTRA_NORM	-0.159252	-
DOCK_SCORE_INTRA_NORM	-0.096684	-
DOCK_SCORE_INTRA_NORM	-0.118306	-
DOCK_SCORE_INTRA_NORM	-0.100985	-
DOCK_SCORE_INTRA_NORM	-0.155559	-
DOCK_SCORE_INTRA_NORM	-0.085002	-
DOCK_SCORE_INTRA_NORM	-0.083517	-
DOCK_SCORE_KCAL	-7.267009	-
DOCK_SCORE_KCAL	-6.608200	-
DOCK_SCORE_KCAL	-6.625636	-
DOCK_SCORE_KCAL	-5.726667	-
DOCK_SCORE_KCAL	-10.218286	-
DOCK_SCORE_KCAL	-5.223681	-
DOCK_SCORE_KCAL	-7.171065	-
DOCK_SCORE_NORM	-1.086620	-
DOCK_SCORE_NORM	-0.988114	-
DOCK_SCORE_NORM	-0.990721	-
DOCK_SCORE_NORM	-0.856300	-
DOCK_SCORE_NORM	-1.527920	-
DOCK_SCORE_NORM	-0.781091	-
DOCK_SCORE_NORM	-1.072280	-
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	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_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_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_FORMULA	C21H25N5OS	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
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	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_LOGP	4.291320	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_MW	395.532000	-
DOCK_SOURCE_NAME	KB_HAT_125	-
DOCK_SOURCE_NAME	KB_HAT_125	-
DOCK_SOURCE_NAME	KB_HAT_125	-
DOCK_SOURCE_NAME	KB_HAT_125	-
DOCK_SOURCE_NAME	KB_HAT_125	-
DOCK_SOURCE_NAME	KB_HAT_125	-
DOCK_SOURCE_NAME	KB_HAT_125	-
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	82.960000	-
DOCK_SOURCE_TPSA	82.960000	-
DOCK_SOURCE_TPSA	82.960000	-
DOCK_SOURCE_TPSA	82.960000	-
DOCK_SOURCE_TPSA	82.960000	-
DOCK_SOURCE_TPSA	82.960000	-
DOCK_SOURCE_TPSA	82.960000	-
DOCK_STRAIN_DELTA	31.460593	-
DOCK_STRAIN_DELTA	33.531020	-
DOCK_STRAIN_DELTA	29.912787	-
DOCK_STRAIN_DELTA	20.005835	-
DOCK_STRAIN_DELTA	29.621376	-
DOCK_STRAIN_DELTA	29.033687	-
DOCK_STRAIN_DELTA	27.862789	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
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	T10	-
DOCK_TARGET	T15	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	395.1779814200001	Da
FORMULA	C21H25N5OS	-
HBA	7	-
HBD	3	-
LOGP	4.2913200000000025	-
MOL_WEIGHT	395.5320000000002	g/mol
QED_SCORE	0.5774392634697012	-
ROTATABLE_BONDS	6	-
TPSA	82.96	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
T21	T21	selection_import_t21	1	2.323411644243609	-30.0238	-	-	-	Best pose

T21 — T21 1 poses · report selection_import_t21

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
89	2.323411644243609	-0.98876	-30.0238	10	18	-	-	-	-	-	-	no	geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.9	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_125

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