Compound detail

SMILES: O=C(COc1ncnc2cc([N+](=O)O)ccc12)NC(=O)NC1CCCCC1

Formula: C17H20N5O5+ | MW: 374.37700000000024

LogP: 1.9666999999999988 | TPSA: 133.52

HBA/HBD: 6/3 | RotB: 5

InChIKey: OULPMIHHPHOXAW-UHFFFAOYSA-O

Recognized patterns

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

Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) ×3 Hinge binder (NH-C=O) ×3 H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic Metal chelator ×3

Functional group

Carbonyl ×2 Amide ×3 Secondary amine ×2 Urea Aryl ether Imide Ether

Ring system

Benzene Pyrimidine Cyclohexane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.003400	-
DOCK_BASE_INTER_RANK	-0.962909	-
DOCK_BASE_INTER_RANK	-0.842181	-
DOCK_BASE_INTER_RANK	-0.836055	-
DOCK_BASE_INTER_RANK	-1.152880	-
DOCK_BASE_INTER_RANK	-1.151820	-
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	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	1.401669	-
DOCK_FINAL_RANK	1.878591	-
DOCK_FINAL_RANK	1.030007	-
DOCK_FINAL_RANK	1.203817	-
DOCK_FINAL_RANK	3.719551	-
DOCK_FINAL_RANK	3.741135	-
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_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:ALA34	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE47	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:LEU90	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NDP301	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:PHE233	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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_MAX_CLASH_OVERLAP	0.678144	-
DOCK_MAX_CLASH_OVERLAP	0.678105	-
DOCK_MAX_CLASH_OVERLAP	0.678165	-
DOCK_MAX_CLASH_OVERLAP	0.678220	-
DOCK_MAX_CLASH_OVERLAP	0.678150	-
DOCK_MAX_CLASH_OVERLAP	0.678126	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	1.312244	-
DOCK_PRE_RANK	1.782728	-
DOCK_PRE_RANK	0.944070	-
DOCK_PRE_RANK	1.118627	-
DOCK_PRE_RANK	3.616197	-
DOCK_PRE_RANK	3.637752	-
DOCK_PRIMARY_POSE_ID	2118	-
DOCK_PRIMARY_POSE_ID	3538	-
DOCK_PRIMARY_POSE_ID	12797	-
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_t04	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR191;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR191;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	O=C(COc1ncnc2ccccc12)NC(=O)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(COc1ncnc2ccccc12)NC(=O)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(COc1ncnc2ccccc12)NC(=O)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(COc1ncnc2ccccc12)NC(=O)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(COc1ncnc2ccccc12)NC(=O)NC1CCCCC1	-
DOCK_SCAFFOLD	O=C(COc1ncnc2ccccc12)NC(=O)NC1CCCCC1	-
DOCK_SCORE	-19.852200	-
DOCK_SCORE	-20.212300	-
DOCK_SCORE	-18.979700	-
DOCK_SCORE	-19.019700	-
DOCK_SCORE	-31.022300	-
DOCK_SCORE	-30.989200	-
DOCK_SCORE_INTER	-27.091900	-
DOCK_SCORE_INTER	-25.998500	-
DOCK_SCORE_INTER	-22.738900	-
DOCK_SCORE_INTER	-22.573500	-
DOCK_SCORE_INTER	-31.127900	-
DOCK_SCORE_INTER	-31.099100	-
DOCK_SCORE_INTER_KCAL	-6.470792	-
DOCK_SCORE_INTER_KCAL	-6.209638	-
DOCK_SCORE_INTER_KCAL	-5.431095	-
DOCK_SCORE_INTER_KCAL	-5.391590	-
DOCK_SCORE_INTER_KCAL	-7.434774	-
DOCK_SCORE_INTER_KCAL	-7.427896	-
DOCK_SCORE_INTER_NORM	-1.003400	-
DOCK_SCORE_INTER_NORM	-0.962909	-
DOCK_SCORE_INTER_NORM	-0.842181	-
DOCK_SCORE_INTER_NORM	-0.836055	-
DOCK_SCORE_INTER_NORM	-1.152880	-
DOCK_SCORE_INTER_NORM	-1.151820	-
DOCK_SCORE_INTRA	7.239690	-
DOCK_SCORE_INTRA	5.786240	-
DOCK_SCORE_INTRA	3.759220	-
DOCK_SCORE_INTRA	3.553750	-
DOCK_SCORE_INTRA	0.105535	-
DOCK_SCORE_INTRA	0.109910	-
DOCK_SCORE_INTRA_KCAL	1.729171	-
DOCK_SCORE_INTRA_KCAL	1.382020	-
DOCK_SCORE_INTRA_KCAL	0.897875	-
DOCK_SCORE_INTRA_KCAL	0.848799	-
DOCK_SCORE_INTRA_KCAL	0.025207	-
DOCK_SCORE_INTRA_KCAL	0.026252	-
DOCK_SCORE_INTRA_NORM	0.268137	-
DOCK_SCORE_INTRA_NORM	0.214305	-
DOCK_SCORE_INTRA_NORM	0.139230	-
DOCK_SCORE_INTRA_NORM	0.131621	-
DOCK_SCORE_INTRA_NORM	0.003909	-
DOCK_SCORE_INTRA_NORM	0.004071	-
DOCK_SCORE_KCAL	-4.741619	-
DOCK_SCORE_KCAL	-4.827627	-
DOCK_SCORE_KCAL	-4.533225	-
DOCK_SCORE_KCAL	-4.542779	-
DOCK_SCORE_KCAL	-7.409552	-
DOCK_SCORE_KCAL	-7.401646	-
DOCK_SCORE_NORM	-0.735265	-
DOCK_SCORE_NORM	-0.748604	-
DOCK_SCORE_NORM	-0.702950	-
DOCK_SCORE_NORM	-0.704434	-
DOCK_SCORE_NORM	-1.148980	-
DOCK_SCORE_NORM	-1.147750	-
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_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_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_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H20N5O5+	-
DOCK_SOURCE_FORMULA	C17H20N5O5+	-
DOCK_SOURCE_FORMULA	C17H20N5O5+	-
DOCK_SOURCE_FORMULA	C17H20N5O5+	-
DOCK_SOURCE_FORMULA	C17H20N5O5+	-
DOCK_SOURCE_FORMULA	C17H20N5O5+	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
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	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_LOGP	1.966700	-
DOCK_SOURCE_LOGP	1.966700	-
DOCK_SOURCE_LOGP	1.966700	-
DOCK_SOURCE_LOGP	1.966700	-
DOCK_SOURCE_LOGP	1.966700	-
DOCK_SOURCE_LOGP	1.966700	-
DOCK_SOURCE_MW	374.377000	-
DOCK_SOURCE_MW	374.377000	-
DOCK_SOURCE_MW	374.377000	-
DOCK_SOURCE_MW	374.377000	-
DOCK_SOURCE_MW	374.377000	-
DOCK_SOURCE_MW	374.377000	-
DOCK_SOURCE_NAME	Z25831027	-
DOCK_SOURCE_NAME	KB_chagas_147	-
DOCK_SOURCE_NAME	Z25831027	-
DOCK_SOURCE_NAME	KB_chagas_147	-
DOCK_SOURCE_NAME	KB_chagas_147	-
DOCK_SOURCE_NAME	Z25831027	-
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	133.520000	-
DOCK_SOURCE_TPSA	133.520000	-
DOCK_SOURCE_TPSA	133.520000	-
DOCK_SOURCE_TPSA	133.520000	-
DOCK_SOURCE_TPSA	133.520000	-
DOCK_SOURCE_TPSA	133.520000	-
DOCK_STRAIN_DELTA	51.715640	-
DOCK_STRAIN_DELTA	54.215886	-
DOCK_STRAIN_DELTA	50.341291	-
DOCK_STRAIN_DELTA	50.045047	-
DOCK_STRAIN_DELTA	57.075240	-
DOCK_STRAIN_DELTA	57.086085	-
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	T04	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T06	-
DOCK_TARGET	T19	-
DOCK_TARGET	T19	-
EXACT_MASS	374.14589516009	Da
FORMULA	C17H20N5O5+	-
HBA	6	-
HBD	3	-
LOGP	1.9666999999999988	-
MOL_WEIGHT	374.37700000000024	g/mol
QED_SCORE	0.6812410042880488	-
ROTATABLE_BONDS	5	-
TPSA	133.52	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
T06	T06	selection_import_t06	2 native pose available	1.0300070261286374	-18.9797	18	0.86	-	Best pose
T04	T04	selection_import_t04	2 native pose available	1.401669115485946	-19.8522	13	0.68	-	Best pose
T19	T19	selection_import_t19	2 native pose available	3.7195514082044556	-31.0223	8	0.30	-	Best pose

T06 — T06 2 poses · report selection_import_t06

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
587	1.0300070261286374	-0.842181	-18.9797	6	20	18	0.86	0.40	0.50	0.75	-	no	geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 50.3	Open pose
152	1.2038171119593215	-0.836055	-19.0197	6	20	18	0.86	0.40	0.50	0.75	-	no	geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 50.0	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
596	1.401669115485946	-1.0034	-19.8522	4	14	13	0.68	0.33	0.60	0.60	-	no	geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes; high strain Δ 51.7	Open pose
85	1.8785913278857078	-0.962909	-20.2123	4	14	13	0.68	0.33	0.60	0.60	-	no	geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 54.2	Open pose

T19 — T19 2 poses · report selection_import_t19

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
128	3.7195514082044556	-1.15288	-31.0223	9	19	8	0.30	0.17	0.40	0.25	-	no	geometry warning; 14 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 57.1	Open pose
596	3.7411352647708025	-1.15182	-30.9892	11	19	8	0.30	0.17	0.40	0.25	-	no	geometry warning; 14 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 57.1	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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Z25831027

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

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Structural Profile Fingerprint

ADMET Profile

3D Conformer