Compound detail

SMILES: Nc1[nH]c(SCC(=O)O)nc(=O)c1NS(=O)(=O)c1ccccc1

Formula: C12H12N4O5S2 | MW: 356.3850000000001

LogP: 0.3295999999999999 | TPSA: 155.23999999999998

HBA/HBD: 7/4 | RotB: 6

InChIKey: DUQPYKCQCXTGJC-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Carboxylic acid Primary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.246410	-
DOCK_BASE_INTER_RANK	-1.269160	-
DOCK_BASE_INTER_RANK	-1.311530	-
DOCK_BASE_INTER_RANK	-1.116070	-
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	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	3.616481	-
DOCK_FINAL_RANK	4.838580	-
DOCK_FINAL_RANK	1.062867	-
DOCK_FINAL_RANK	2.898034	-
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:ALA24	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE29	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE182	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL49	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	0.650505	-
DOCK_MAX_CLASH_OVERLAP	0.668099	-
DOCK_MAX_CLASH_OVERLAP	0.661316	-
DOCK_MAX_CLASH_OVERLAP	0.650564	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.992472	-
DOCK_PRE_RANK	3.553767	-
DOCK_PRE_RANK	4.781384	-
DOCK_PRE_RANK	2.837343	-
DOCK_PRIMARY_POSE_ID	5756	-
DOCK_PRIMARY_POSE_ID	3012	-
DOCK_PRIMARY_POSE_ID	14569	-
DOCK_PRIMARY_POSE_ID	7756	-
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_t12	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA70;A:ASN126;A:ASP68;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:ILE29;A:LEU130;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:VAL156;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCORE	-26.316600	-
DOCK_SCORE	-29.386400	-
DOCK_SCORE	-29.169600	-
DOCK_SCORE	-28.085200	-
DOCK_SCORE_INTER	-28.667400	-
DOCK_SCORE_INTER	-30.165200	-
DOCK_SCORE_INTER	-29.190700	-
DOCK_SCORE_INTER	-25.669600	-
DOCK_SCORE_INTER_KCAL	-6.972082	-
DOCK_SCORE_INTER_KCAL	-6.131081	-
DOCK_SCORE_INTER_KCAL	-6.847094	-
DOCK_SCORE_INTER_KCAL	-7.204837	-
DOCK_SCORE_INTER_NORM	-1.269160	-
DOCK_SCORE_INTER_NORM	-1.246410	-
DOCK_SCORE_INTER_NORM	-1.311530	-
DOCK_SCORE_INTER_NORM	-1.116070	-
DOCK_SCORE_INTRA	0.021164	-
DOCK_SCORE_INTRA	-0.719000	-
DOCK_SCORE_INTRA	-0.647015	-
DOCK_SCORE_INTRA	2.080000	-
DOCK_SCORE_INTRA_KCAL	-0.154537	-
DOCK_SCORE_INTRA_KCAL	-0.171730	-
DOCK_SCORE_INTRA_KCAL	0.005055	-
DOCK_SCORE_INTRA_KCAL	0.496800	-
DOCK_SCORE_INTRA_NORM	-0.031261	-
DOCK_SCORE_INTRA_NORM	-0.028131	-
DOCK_SCORE_INTRA_NORM	0.000920	-
DOCK_SCORE_INTRA_NORM	0.090435	-
DOCK_SCORE_KCAL	-6.967042	-
DOCK_SCORE_KCAL	-6.285615	-
DOCK_SCORE_KCAL	-6.708038	-
DOCK_SCORE_KCAL	-7.018824	-
DOCK_SCORE_NORM	-1.277670	-
DOCK_SCORE_NORM	-1.268240	-
DOCK_SCORE_NORM	-1.144200	-
DOCK_SCORE_NORM	-1.221090	-
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_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	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C12H12N4O5S2	-
DOCK_SOURCE_FORMULA	C12H12N4O5S2	-
DOCK_SOURCE_FORMULA	C12H12N4O5S2	-
DOCK_SOURCE_FORMULA	C12H12N4O5S2	-
DOCK_SOURCE_HBA	8.000000	-
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	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_LOGP	0.329600	-
DOCK_SOURCE_LOGP	0.329600	-
DOCK_SOURCE_LOGP	0.329600	-
DOCK_SOURCE_LOGP	0.741900	-
DOCK_SOURCE_MW	356.385000	-
DOCK_SOURCE_MW	356.385000	-
DOCK_SOURCE_MW	356.385000	-
DOCK_SOURCE_MW	356.385000	-
DOCK_SOURCE_NAME	NMT-TY0975	-
DOCK_SOURCE_NAME	NMT-TY0975	-
DOCK_SOURCE_NAME	NMT-TY0975	-
DOCK_SOURCE_NAME	NMT-TY0975	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	155.240000	-
DOCK_SOURCE_TPSA	155.240000	-
DOCK_SOURCE_TPSA	155.500000	-
DOCK_SOURCE_TPSA	155.240000	-
DOCK_STRAIN_DELTA	43.994998	-
DOCK_STRAIN_DELTA	40.676404	-
DOCK_STRAIN_DELTA	38.188354	-
DOCK_STRAIN_DELTA	39.775965	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T05	-
DOCK_TARGET	T22	-
DOCK_TARGET	T09	-
DOCK_TARGET	T12	-
EXACT_MASS	356.024911484	Da
FORMULA	C12H12N4O5S2	-
HBA	7	-
HBD	4	-
LOGP	0.3295999999999999	-
MOL_WEIGHT	356.3850000000001	g/mol
QED_SCORE	0.4260736947987109	-
ROTATABLE_BONDS	6	-
TPSA	155.23999999999998	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
T09	T09	selection_import_t09	1 native pose available	1.06286744963852	-26.3166	10	0.48	-	Best pose
T05	T05	selection_import_t05	1 native pose available	2.8980343327251057	-29.3864	10	0.59	-	Best pose
T12	T12	selection_import_t12	1 native pose available	3.616480702768086	-29.1696	15	0.94	-	Best pose
T22	T22	selection_import_t22	1 native pose available	4.838579541003643	-28.0852	12	0.57	-	Best pose

T09 — T09 1 poses · report selection_import_t09

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
338	1.06286744963852	-1.11607	-26.3166	9	14	10	0.48	0.00	0.17	0.17	-	no	geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 44.0	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
302	2.8980343327251057	-1.24641	-29.3864	6	12	10	0.59	0.29	0.50	0.60	-	no	geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 39.8	Open pose

T12 — T12 1 poses · report selection_import_t12

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
304	3.616480702768086	-1.26916	-29.1696	16	15	15	0.94	0.67	0.70	0.90	-	no	geometry warning; 6 clashes; 2 protein clashes; high strain Δ 40.7	Open pose

T22 — T22 1 poses · report selection_import_t22

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	4.838579541003643	-1.31153	-28.0852	9	18	12	0.57	0.53	0.55	0.55	-	no	geometry warning; 7 clashes; 3 protein clashes; high strain Δ 38.2	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-TY0975

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