FAIRMol

NMT-TY0547

ID 3084

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)ncnc2N)cc1

Formula: C12H14N6O3S | MW: 322.3500000000001

LogP: 0.4001999999999993 | TPSA: 153.08999999999997

HBA/HBD: 7/4 | RotB: 4

InChIKey: MMPNISSROWNWQL-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Primary amine 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

NameValueUnit
DOCK_BASE_INTER_RANK-1.289920-
DOCK_BASE_INTER_RANK-1.471180-
DOCK_BASE_INTER_RANK-1.402060-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK1.546298-
DOCK_FINAL_RANK3.359288-
DOCK_FINAL_RANK2.690994-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR981-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.670275-
DOCK_MAX_CLASH_OVERLAP0.670216-
DOCK_MAX_CLASH_OVERLAP0.670339-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.323798-
DOCK_PRE_RANK2.649447-
DOCK_PRE_RANK1.505527-
DOCK_PRIMARY_POSE_ID8375-
DOCK_PRIMARY_POSE_ID5016-
DOCK_PRIMARY_POSE_ID14510-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS114;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-28.703600-
DOCK_SCORE-32.477100-
DOCK_SCORE-25.047700-
DOCK_SCORE_INTER-32.366100-
DOCK_SCORE_INTER-28.378200-
DOCK_SCORE_INTER-30.845300-
DOCK_SCORE_INTER_KCAL-6.778020-
DOCK_SCORE_INTER_KCAL-7.730514-
DOCK_SCORE_INTER_KCAL-7.367277-
DOCK_SCORE_INTER_NORM-1.402060-
DOCK_SCORE_INTER_NORM-1.471180-
DOCK_SCORE_INTER_NORM-1.289920-
DOCK_SCORE_INTRA-0.111054-
DOCK_SCORE_INTRA2.141700-
DOCK_SCORE_INTRA3.330500-
DOCK_SCORE_INTRA_KCAL0.511536-
DOCK_SCORE_INTRA_KCAL0.795477-
DOCK_SCORE_INTRA_KCAL-0.026525-
DOCK_SCORE_INTRA_NORM0.151387-
DOCK_SCORE_INTRA_NORM0.097350-
DOCK_SCORE_INTRA_NORM-0.005048-
DOCK_SCORE_KCAL-7.757025-
DOCK_SCORE_KCAL-6.855740-
DOCK_SCORE_KCAL-5.982543-
DOCK_SCORE_NORM-1.138530-
DOCK_SCORE_NORM-1.304710-
DOCK_SCORE_NORM-1.476230-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_NAMENMT-TY0547-
DOCK_SOURCE_NAMENMT-TY0547-
DOCK_SOURCE_NAMENMT-TY0547-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_STRAIN_DELTA30.425534-
DOCK_STRAIN_DELTA30.003153-
DOCK_STRAIN_DELTA26.991912-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT22-
DOCK_TARGETT13-
DOCK_TARGETT08-
EXACT_MASS322.084809308Da
FORMULAC12H14N6O3S-
HBA7-
HBD4-
LOGP0.4001999999999993-
MOL_WEIGHT322.3500000000001g/mol
QED_SCORE0.6350028714159174-
ROTATABLE_BONDS4-
TPSA153.08999999999997A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 1.5462981432240444 -32.4771 10 0.53 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.6909937967378683 -25.0477 13 0.68 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.359287914114204 -28.7036 12 0.57 - Best pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
275 1.5462981432240444 -1.47118 -32.4771 9 12 10 0.53 0.67 0.60 0.80 - no geometry warning; 9 clashes; 1 protein clash; 5 cofactor-context clashes; high strain Δ 30.0 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
245 2.6909937967378683 -1.28992 -25.0477 14 18 13 0.68 0.44 0.43 0.57 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.4 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
272 3.359287914114204 -1.40206 -28.7036 16 20 12 0.57 0.33 0.36 0.45 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.0 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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