FAIRMol

NMT-TY0562

ID 935

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c[nH+]c(N)nc2N)cc1

Formula: C12H15N6O3S+ | MW: 323.35800000000006

LogP: -0.1807000000000003 | TPSA: 154.33999999999997

HBA/HBD: 6/4 | RotB: 4

InChIKey: NMYJROXXLXFJHA-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N 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 ×5 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine ×2 Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.994229-
DOCK_BASE_INTER_RANK-1.461660-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK4.368820-
DOCK_FINAL_RANK3.601378-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.644611-
DOCK_MAX_CLASH_OVERLAP0.644599-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.376844-
DOCK_PRE_RANK2.705340-
DOCK_PRIMARY_POSE_ID7228-
DOCK_PRIMARY_POSE_ID13708-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA: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_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc[nH+]c1)c1ccccc1-
DOCK_SCORE-19.634500-
DOCK_SCORE-29.996300-
DOCK_SCORE_INTER-21.873000-
DOCK_SCORE_INTER-32.156400-
DOCK_SCORE_INTER_KCAL-5.224279-
DOCK_SCORE_INTER_KCAL-7.680428-
DOCK_SCORE_INTER_NORM-0.994229-
DOCK_SCORE_INTER_NORM-1.461660-
DOCK_SCORE_INTRA2.238540-
DOCK_SCORE_INTRA2.160160-
DOCK_SCORE_INTRA_KCAL0.534666-
DOCK_SCORE_INTRA_KCAL0.515946-
DOCK_SCORE_INTRA_NORM0.101752-
DOCK_SCORE_INTRA_NORM0.098189-
DOCK_SCORE_KCAL-4.689622-
DOCK_SCORE_KCAL-7.164496-
DOCK_SCORE_NORM-0.892477-
DOCK_SCORE_NORM-1.363470-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_FORMULAC12H15N6O3S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_LOGP-0.180700-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_MW323.358000-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_NAMENMT-TY0562-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA154.340000-
DOCK_SOURCE_TPSA154.340000-
DOCK_STRAIN_DELTA28.532928-
DOCK_STRAIN_DELTA26.933959-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
EXACT_MASS323.09208576008996Da
FORMULAC12H15N6O3S+-
HBA6-
HBD4-
LOGP-0.1807000000000003-
MOL_WEIGHT323.35800000000006g/mol
QED_SCORE0.6115265994177466-
ROTATABLE_BONDS4-
TPSA154.33999999999997A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T08 3
native pose available
 3.601377635446771 -29.9963 15 0.79 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 3
native pose available
 4.368820087684692 -19.6345 13 0.68 - Best pose
T08 — T08 3 poses · report dockmulti_91311c650f2e_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
855 3.601377635446771 -1.46166 -29.9963 9 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 26.9 Open pose
856 4.7629460374865324 -1.39857 -27.5234 8 16 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.0 Open pose
854 6.257196281895082 -1.42843 -29.4506 13 10 9 0.47 0.83 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.4 Open pose
T04 — T04 3 poses · report dockmulti_91311c650f2e_T04
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
641 4.368820087684692 -0.994229 -19.6345 7 13 13 0.68 0.67 0.60 0.80 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 28.5 Open pose
640 4.695549526805484 -1.10744 -22.7076 7 13 13 0.68 0.83 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.5 Open pose
642 5.144648952571811 -1.24137 -25.3727 6 13 13 0.68 0.83 0.80 0.80 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.8 Open pose

Heterocycles & Functional Groups

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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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