Compound detail

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2cnc(N)nc2N)cc1

Formula: C12H14N6O3S | MW: 322.35

LogP: 0.4002 | TPSA: 153.08999999999997

HBA/HBD: 7/4 | RotB: 4

InChIKey: NMYJROXXLXFJHA-UHFFFAOYSA-N

Recognized patterns

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

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

Bio motif

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

Functional group

Carbonyl Amide Primary amine ×2 Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.241370	-
DOCK_BASE_INTER_RANK	-1.053430	-
DOCK_BASE_INTER_RANK	-1.046300	-
DOCK_BASE_INTER_RANK	-0.948695	-
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	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	0.232933	-
DOCK_FINAL_RANK	1.771841	-
DOCK_FINAL_RANK	3.585498	-
DOCK_FINAL_RANK	1.831849	-
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:ALA209	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY161	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS182	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:LEU399	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS198	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL88	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	0.656363	-
DOCK_MAX_CLASH_OVERLAP	0.677408	-
DOCK_MAX_CLASH_OVERLAP	0.677496	-
DOCK_MAX_CLASH_OVERLAP	0.677435	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.199417	-
DOCK_PRE_RANK	1.723397	-
DOCK_PRE_RANK	3.564270	-
DOCK_PRE_RANK	1.797406	-
DOCK_PRIMARY_POSE_ID	2342	-
DOCK_PRIMARY_POSE_ID	3675	-
DOCK_PRIMARY_POSE_ID	10545	-
DOCK_PRIMARY_POSE_ID	13210	-
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_t06	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLY161;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR463	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCORE	-25.372700	-
DOCK_SCORE	-18.103300	-
DOCK_SCORE	-22.777200	-
DOCK_SCORE	-19.727200	-
DOCK_SCORE_INTER	-27.310100	-
DOCK_SCORE_INTER	-23.175600	-
DOCK_SCORE_INTER	-23.018600	-
DOCK_SCORE_INTER	-20.871300	-
DOCK_SCORE_INTER_KCAL	-6.522908	-
DOCK_SCORE_INTER_KCAL	-5.535399	-
DOCK_SCORE_INTER_KCAL	-5.497901	-
DOCK_SCORE_INTER_KCAL	-4.985027	-
DOCK_SCORE_INTER_NORM	-1.241370	-
DOCK_SCORE_INTER_NORM	-1.053430	-
DOCK_SCORE_INTER_NORM	-1.046300	-
DOCK_SCORE_INTER_NORM	-0.948695	-
DOCK_SCORE_INTRA	1.937320	-
DOCK_SCORE_INTRA	5.052430	-
DOCK_SCORE_INTRA	0.241408	-
DOCK_SCORE_INTRA	1.144060	-
DOCK_SCORE_INTRA_KCAL	0.462721	-
DOCK_SCORE_INTRA_KCAL	1.206753	-
DOCK_SCORE_INTRA_KCAL	0.057659	-
DOCK_SCORE_INTRA_KCAL	0.273254	-
DOCK_SCORE_INTRA_NORM	0.088060	-
DOCK_SCORE_INTRA_NORM	0.229656	-
DOCK_SCORE_INTRA_NORM	0.010973	-
DOCK_SCORE_INTRA_NORM	0.052003	-
DOCK_SCORE_KCAL	-6.060168	-
DOCK_SCORE_KCAL	-4.323901	-
DOCK_SCORE_KCAL	-5.440243	-
DOCK_SCORE_KCAL	-4.711763	-
DOCK_SCORE_NORM	-1.153310	-
DOCK_SCORE_NORM	-0.822878	-
DOCK_SCORE_NORM	-1.035330	-
DOCK_SCORE_NORM	-0.896693	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.019804	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000900	-
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_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	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C12H14N6O3S	-
DOCK_SOURCE_FORMULA	C12H14N6O3S	-
DOCK_SOURCE_FORMULA	C12H14N6O3S	-
DOCK_SOURCE_FORMULA	C12H14N6O3S	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	22.000000	-
DOCK_SOURCE_HEAVY_ATOMS	22.000000	-
DOCK_SOURCE_HEAVY_ATOMS	22.000000	-
DOCK_SOURCE_HEAVY_ATOMS	22.000000	-
DOCK_SOURCE_LOGP	0.400200	-
DOCK_SOURCE_LOGP	0.400200	-
DOCK_SOURCE_LOGP	0.400200	-
DOCK_SOURCE_LOGP	0.400200	-
DOCK_SOURCE_MW	322.350000	-
DOCK_SOURCE_MW	322.350000	-
DOCK_SOURCE_MW	322.350000	-
DOCK_SOURCE_MW	322.350000	-
DOCK_SOURCE_NAME	NMT-TY0562	-
DOCK_SOURCE_NAME	NMT-TY0562	-
DOCK_SOURCE_NAME	NMT-TY0562	-
DOCK_SOURCE_NAME	NMT-TY0562	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	153.090000	-
DOCK_SOURCE_TPSA	153.090000	-
DOCK_SOURCE_TPSA	153.090000	-
DOCK_SOURCE_TPSA	153.090000	-
DOCK_STRAIN_DELTA	25.796718	-
DOCK_STRAIN_DELTA	34.004476	-
DOCK_STRAIN_DELTA	17.009357	-
DOCK_STRAIN_DELTA	26.363491	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T16	-
DOCK_TARGET	T20	-
EXACT_MASS	322.08480930800005	Da
FORMULA	C12H14N6O3S	-
HBA	7	-
HBD	4	-
LOGP	0.4002	-
MOL_WEIGHT	322.35	g/mol
QED_SCORE	0.6350028714159174	-
ROTATABLE_BONDS	4	-
TPSA	153.08999999999997	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
T04	T04	selection_import_t04	1 native pose available	0.232933138949205	-25.3727	13	0.68	-	Best pose
T06	T06	selection_import_t06	1 native pose available	1.7718411418244264	-18.1033	17	0.81	-	Best pose
T20	T20	selection_import_t20	1 native pose available	1.8318489626621886	-19.7272	5	0.62	-	Best pose
T16	T16	selection_import_t16	1 native pose available	3.585498242654742	-22.7772	6	0.50	-	Best pose

T04 — T04 1 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
309	0.232933138949205	-1.24137	-25.3727	6	13	13	0.68	0.83	0.80	0.80	-	no	geometry warning; 11 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 25.8	Open 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
289	1.7718411418244264	-1.05343	-18.1033	8	20	17	0.81	0.40	0.50	0.50	-	no	geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.0	Open pose

T20 — T20 1 poses · report selection_import_t20

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
331	1.8318489626621886	-0.948695	-19.7272	6	10	5	0.62	0.50	1.00	1.00	-	no	geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 26.4	Open pose

T16 — T16 1 poses · report selection_import_t16

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
380	3.585498242654742	-1.0463	-22.7772	9	12	6	0.50	-	-	-	-	no	geometry warning; 8 clashes; 3 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

NMT-TY0562

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