Compound detail

SMILES: Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C

Formula: C15H12N6S2 | MW: 340.43700000000007

LogP: 3.4350400000000016 | TPSA: 69.38

HBA/HBD: 7/- | RotB: 3

InChIKey: DKWPGMHILKKDMR-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×6 Gatekeeper aromatic

Functional group

Sulfide

Ring system

Benzene Pyrimidine Thiophene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.212710	-
DOCK_BASE_INTER_RANK	-1.012650	-
DOCK_BASE_INTER_RANK	-1.223420	-
DOCK_BASE_INTER_RANK	-1.064830	-
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	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	1.374099	-
DOCK_FINAL_RANK	0.420603	-
DOCK_FINAL_RANK	3.387400	-
DOCK_FINAL_RANK	2.181290	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA334	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	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_MAX_CLASH_OVERLAP	0.679129	-
DOCK_MAX_CLASH_OVERLAP	0.679159	-
DOCK_MAX_CLASH_OVERLAP	0.679153	-
DOCK_MAX_CLASH_OVERLAP	0.679102	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.357520	-
DOCK_PRE_RANK	0.403803	-
DOCK_PRE_RANK	3.370435	-
DOCK_PRE_RANK	2.159825	-
DOCK_PRIMARY_POSE_ID	3217	-
DOCK_PRIMARY_POSE_ID	3903	-
DOCK_PRIMARY_POSE_ID	8651	-
DOCK_PRIMARY_POSE_ID	9326	-
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_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:SER200;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336	-
DOCK_SCAFFOLD	c1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1	-
DOCK_SCORE	-31.400400	-
DOCK_SCORE	-25.701300	-
DOCK_SCORE	-30.532100	-
DOCK_SCORE	-25.172800	-
DOCK_SCORE_INTER	-27.892400	-
DOCK_SCORE_INTER	-23.290900	-
DOCK_SCORE_INTER	-28.138800	-
DOCK_SCORE_INTER	-24.491100	-
DOCK_SCORE_INTER_KCAL	-6.661988	-
DOCK_SCORE_INTER_KCAL	-5.562938	-
DOCK_SCORE_INTER_KCAL	-6.720840	-
DOCK_SCORE_INTER_KCAL	-5.849601	-
DOCK_SCORE_INTER_NORM	-1.212710	-
DOCK_SCORE_INTER_NORM	-1.012650	-
DOCK_SCORE_INTER_NORM	-1.223420	-
DOCK_SCORE_INTER_NORM	-1.064830	-
DOCK_SCORE_INTRA	-3.507980	-
DOCK_SCORE_INTRA	-2.410400	-
DOCK_SCORE_INTRA	-2.393340	-
DOCK_SCORE_INTRA	-0.686797	-
DOCK_SCORE_INTRA_KCAL	-0.837867	-
DOCK_SCORE_INTRA_KCAL	-0.575714	-
DOCK_SCORE_INTRA_KCAL	-0.571640	-
DOCK_SCORE_INTRA_KCAL	-0.164039	-
DOCK_SCORE_INTRA_NORM	-0.152521	-
DOCK_SCORE_INTRA_NORM	-0.104800	-
DOCK_SCORE_INTRA_NORM	-0.104058	-
DOCK_SCORE_INTRA_NORM	-0.029861	-
DOCK_SCORE_KCAL	-7.499860	-
DOCK_SCORE_KCAL	-6.138653	-
DOCK_SCORE_KCAL	-7.292470	-
DOCK_SCORE_KCAL	-6.012423	-
DOCK_SCORE_NORM	-1.365240	-
DOCK_SCORE_NORM	-1.117450	-
DOCK_SCORE_NORM	-1.327480	-
DOCK_SCORE_NORM	-1.094470	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.005167	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000225	-
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_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_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C15H12N6S2	-
DOCK_SOURCE_FORMULA	C15H12N6S2	-
DOCK_SOURCE_FORMULA	C15H12N6S2	-
DOCK_SOURCE_FORMULA	C15H12N6S2	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_LOGP	3.435040	-
DOCK_SOURCE_LOGP	3.435040	-
DOCK_SOURCE_LOGP	3.435040	-
DOCK_SOURCE_LOGP	3.435040	-
DOCK_SOURCE_MW	340.437000	-
DOCK_SOURCE_MW	340.437000	-
DOCK_SOURCE_MW	340.437000	-
DOCK_SOURCE_MW	340.437000	-
DOCK_SOURCE_NAME	Z31204537	-
DOCK_SOURCE_NAME	Z31204537	-
DOCK_SOURCE_NAME	Z31204537	-
DOCK_SOURCE_NAME	Z31204537	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	69.380000	-
DOCK_SOURCE_TPSA	69.380000	-
DOCK_SOURCE_TPSA	69.380000	-
DOCK_SOURCE_TPSA	69.380000	-
DOCK_STRAIN_DELTA	12.670602	-
DOCK_STRAIN_DELTA	12.897401	-
DOCK_STRAIN_DELTA	13.065939	-
DOCK_STRAIN_DELTA	17.209266	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
EXACT_MASS	340.056486384	Da
FORMULA	C15H12N6S2	-
HBA	7	-
HBD	0	-
LOGP	3.4350400000000016	-
MOL_WEIGHT	340.43700000000007	g/mol
QED_SCORE	0.5322098717474606	-
ROTATABLE_BONDS	3	-
TPSA	69.38	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	1 native pose available	0.42060271769283386	-25.7013	15	0.71	-	Best pose
T05	T05	selection_import_t05	1 native pose available	1.3740988223350297	-31.4004	11	0.65	-	Best pose
T14	T14	selection_import_t14	1 native pose available	2.1812899757260524	-25.1728	6	0.40	-	Best pose
T13	T13	selection_import_t13	1 native pose available	3.387400045559614	-30.5321	12	0.63	-	Best pose

T06 — T06 1 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
517	0.42060271769283386	-1.01265	-25.7013	1	17	15	0.71	0.00	0.00	0.25	-	no	geometry warning; 10 clashes; 2 protein contact clashes	Open pose

T05 — T05 1 poses · report selection_import_t05

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
507	1.3740988223350297	-1.21271	-31.4004	3	11	11	0.65	0.14	0.17	0.20	-	no	geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context clashes	Open pose

T14 — T14 1 poses · report selection_import_t14

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
518	2.1812899757260524	-1.06483	-25.1728	3	11	6	0.40	0.00	0.00	0.20	-	no	geometry warning; 9 clashes; 1 protein clash	Open pose

T13 — T13 1 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
521	3.387400045559614	-1.22342	-30.5321	11	13	12	0.63	0.56	0.57	0.57	-	no	geometry warning; 8 clashes; 2 protein clashes	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

Z31204537

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