Compound detail

SMILES: O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1

Formula: C19H15N3O2 | MW: 317.348

LogP: 2.8234000000000004 | TPSA: 71.09

HBA/HBD: 3/2 | RotB: 3

InChIKey: BJYBZADPPGFSDC-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Biphenyl Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Hydrazine

Ring system

Benzene ×2 Pyridine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.081400	-
DOCK_BASE_INTER_RANK	-1.106160	-
DOCK_BASE_INTER_RANK	-1.103870	-
DOCK_BASE_INTER_RANK	-1.140160	-
DOCK_BASE_INTER_RANK	-1.040600	-
DOCK_BASE_INTER_RANK	-1.181420	-
DOCK_BASE_INTER_RANK	-1.242180	-
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	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	13	-
DOCK_FINAL_RANK	1.951860	-
DOCK_FINAL_RANK	1.985762	-
DOCK_FINAL_RANK	2.007039	-
DOCK_FINAL_RANK	2.357064	-
DOCK_FINAL_RANK	2.482775	-
DOCK_FINAL_RANK	4.347904	-
DOCK_FINAL_RANK	5.409206	-
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:ALA10	1	-
DOCK_IFP::A:ALA111	1	-
DOCK_IFP::A:ALA111	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	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:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL237	1	-
DOCK_IFP::A:VAL9	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	0.652716	-
DOCK_MAX_CLASH_OVERLAP	0.652788	-
DOCK_MAX_CLASH_OVERLAP	0.652709	-
DOCK_MAX_CLASH_OVERLAP	0.652664	-
DOCK_MAX_CLASH_OVERLAP	0.652813	-
DOCK_MAX_CLASH_OVERLAP	0.652738	-
DOCK_MAX_CLASH_OVERLAP	0.652647	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	1.868242	-
DOCK_PRE_RANK	1.899351	-
DOCK_PRE_RANK	1.919244	-
DOCK_PRE_RANK	2.283882	-
DOCK_PRE_RANK	2.429628	-
DOCK_PRE_RANK	4.290715	-
DOCK_PRE_RANK	5.311835	-
DOCK_PRIMARY_POSE_ID	123	-
DOCK_PRIMARY_POSE_ID	1254	-
DOCK_PRIMARY_POSE_ID	2090	-
DOCK_PRIMARY_POSE_ID	8710	-
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_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL237;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR389	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1	-
DOCK_SCORE	-27.187000	-
DOCK_SCORE	-28.392200	-
DOCK_SCORE	-28.389600	-
DOCK_SCORE	-29.201700	-
DOCK_SCORE	-25.964700	-
DOCK_SCORE	-28.245500	-
DOCK_SCORE	-28.903600	-
DOCK_SCORE_INTER	-25.953500	-
DOCK_SCORE_INTER	-26.547900	-
DOCK_SCORE_INTER	-26.492800	-
DOCK_SCORE_INTER	-27.363800	-
DOCK_SCORE_INTER	-24.974500	-
DOCK_SCORE_INTER	-28.354000	-
DOCK_SCORE_INTER	-29.812300	-
DOCK_SCORE_INTER_KCAL	-6.198890	-
DOCK_SCORE_INTER_KCAL	-6.340860	-
DOCK_SCORE_INTER_KCAL	-6.327699	-
DOCK_SCORE_INTER_KCAL	-6.535734	-
DOCK_SCORE_INTER_KCAL	-5.965059	-
DOCK_SCORE_INTER_KCAL	-6.772239	-
DOCK_SCORE_INTER_KCAL	-7.120549	-
DOCK_SCORE_INTER_NORM	-1.081400	-
DOCK_SCORE_INTER_NORM	-1.106160	-
DOCK_SCORE_INTER_NORM	-1.103870	-
DOCK_SCORE_INTER_NORM	-1.140160	-
DOCK_SCORE_INTER_NORM	-1.040600	-
DOCK_SCORE_INTER_NORM	-1.181420	-
DOCK_SCORE_INTER_NORM	-1.242180	-
DOCK_SCORE_INTRA	-1.233480	-
DOCK_SCORE_INTRA	-1.844310	-
DOCK_SCORE_INTRA	-1.896860	-
DOCK_SCORE_INTRA	-1.837960	-
DOCK_SCORE_INTRA	-0.990224	-
DOCK_SCORE_INTRA	0.108493	-
DOCK_SCORE_INTRA	0.908645	-
DOCK_SCORE_INTRA_KCAL	-0.294612	-
DOCK_SCORE_INTRA_KCAL	-0.440506	-
DOCK_SCORE_INTRA_KCAL	-0.453057	-
DOCK_SCORE_INTRA_KCAL	-0.438989	-
DOCK_SCORE_INTRA_KCAL	-0.236511	-
DOCK_SCORE_INTRA_KCAL	0.025913	-
DOCK_SCORE_INTRA_KCAL	0.217026	-
DOCK_SCORE_INTRA_NORM	-0.051395	-
DOCK_SCORE_INTRA_NORM	-0.076846	-
DOCK_SCORE_INTRA_NORM	-0.079036	-
DOCK_SCORE_INTRA_NORM	-0.076582	-
DOCK_SCORE_INTRA_NORM	-0.041259	-
DOCK_SCORE_INTRA_NORM	0.004521	-
DOCK_SCORE_INTRA_NORM	0.037860	-
DOCK_SCORE_KCAL	-6.493506	-
DOCK_SCORE_KCAL	-6.781363	-
DOCK_SCORE_KCAL	-6.780742	-
DOCK_SCORE_KCAL	-6.974709	-
DOCK_SCORE_KCAL	-6.201565	-
DOCK_SCORE_KCAL	-6.746325	-
DOCK_SCORE_KCAL	-6.903509	-
DOCK_SCORE_NORM	-1.132790	-
DOCK_SCORE_NORM	-1.183010	-
DOCK_SCORE_NORM	-1.182900	-
DOCK_SCORE_NORM	-1.216740	-
DOCK_SCORE_NORM	-1.081860	-
DOCK_SCORE_NORM	-1.176900	-
DOCK_SCORE_NORM	-1.204320	-
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	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	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_FORMULA	C19H15N3O2	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
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	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	2.823400	-
DOCK_SOURCE_LOGP	2.823400	-
DOCK_SOURCE_LOGP	2.823400	-
DOCK_SOURCE_LOGP	2.823400	-
DOCK_SOURCE_LOGP	2.823400	-
DOCK_SOURCE_LOGP	2.823400	-
DOCK_SOURCE_LOGP	2.823400	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_MW	317.348000	-
DOCK_SOURCE_NAME	Z27728832	-
DOCK_SOURCE_NAME	KB_HAT_72	-
DOCK_SOURCE_NAME	Z27728832	-
DOCK_SOURCE_NAME	Z27728832	-
DOCK_SOURCE_NAME	KB_HAT_72	-
DOCK_SOURCE_NAME	KB_HAT_72	-
DOCK_SOURCE_NAME	Z27728832	-
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	71.090000	-
DOCK_SOURCE_TPSA	71.090000	-
DOCK_SOURCE_TPSA	71.090000	-
DOCK_SOURCE_TPSA	71.090000	-
DOCK_SOURCE_TPSA	71.090000	-
DOCK_SOURCE_TPSA	71.090000	-
DOCK_SOURCE_TPSA	71.090000	-
DOCK_STRAIN_DELTA	49.418585	-
DOCK_STRAIN_DELTA	50.528896	-
DOCK_STRAIN_DELTA	51.075098	-
DOCK_STRAIN_DELTA	45.164513	-
DOCK_STRAIN_DELTA	36.294306	-
DOCK_STRAIN_DELTA	38.185744	-
DOCK_STRAIN_DELTA	54.795589	-
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	T01	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T04	-
DOCK_TARGET	T04	-
DOCK_TARGET	T13	-
DOCK_TARGET	T13	-
EXACT_MASS	317.11642672000005	Da
FORMULA	C19H15N3O2	-
HBA	3	-
HBD	2	-
LOGP	2.8234000000000004	-
MOL_WEIGHT	317.348	g/mol
QED_SCORE	0.7297596237348011	-
ROTATABLE_BONDS	3	-
TPSA	71.09	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
T01	T01	selection_import_t01	2 native pose available	1.9518598021942188	-27.187	10	0.48	-	Best pose
T02	T02	selection_import_t02	1 native pose available	2.0070390385209227	-28.3896	10	0.48	-	Best pose
T04	T04	selection_import_t04	2 native pose available	2.3570638138229936	-29.2017	11	0.58	-	Best pose
T13	T13	selection_import_t13	2 native pose available	4.347904120163046	-28.2455	15	0.79	-	Best pose

T01 — T01 2 poses · report selection_import_t01

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
582	1.9518598021942188	-1.0814	-27.187	4	14	10	0.48	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 1 protein clash; high strain Δ 49.4	Open pose
123	1.9857620477941367	-1.10616	-28.3922	3	14	10	0.48	0.00	0.00	0.00	-	no	geometry warning; 12 clashes; 1 protein clash; high strain Δ 50.5	Open pose

T02 — T02 1 poses · report selection_import_t02

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
576	2.0070390385209227	-1.10387	-28.3896	3	14	10	0.48	0.00	0.00	0.00	-	no	geometry warning; 12 clashes; 1 protein clash; high strain Δ 51.1	Open pose

T04 — T04 2 poses · report selection_import_t04

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
576	2.3570638138229936	-1.14016	-29.2017	2	12	11	0.58	0.17	0.20	0.40	-	no	geometry warning; 16 clashes; 1 protein clash; high strain Δ 45.2	Open pose
57	2.4827745558173997	-1.0406	-25.9647	2	12	12	0.63	0.17	0.20	0.20	-	no	geometry warning; 15 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 36.3	Open pose

T13 — T13 2 poses · report selection_import_t13

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
65	4.347904120163046	-1.18142	-28.2455	9	17	15	0.79	0.44	0.29	0.43	-	no	geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.2	Open pose
580	5.409205988063455	-1.24218	-28.9036	11	16	14	0.74	0.56	0.43	0.43	-	no	geometry warning; 15 clashes; 3 protein clashes; high strain Δ 54.8	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

Z27728832

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