FAIRMol

NMT-TY0937

ID 504

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

SMILES: COc1nc(SC)nc(N)c1NS(=O)(=O)c1cccc(N)c1

Formula: C12H15N5O3S2 | MW: 341.41800000000006

LogP: 1.1722999999999997 | TPSA: 133.22

HBA/HBD: 8/3 | RotB: 5

InChIKey: OXSNJQJWIZEOIQ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Aryl ether Sulfide Ether

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.254730-
DOCK_BASE_INTER_RANK-1.051400-
DOCK_BASE_INTER_RANK-0.854578-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.516619-
DOCK_FINAL_RANK4.564297-
DOCK_FINAL_RANK4.654015-
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:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659936-
DOCK_MAX_CLASH_OVERLAP0.668602-
DOCK_MAX_CLASH_OVERLAP0.659994-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.613470-
DOCK_PRE_RANK3.334688-
DOCK_PRE_RANK3.848424-
DOCK_PRIMARY_POSE_ID5613-
DOCK_PRIMARY_POSE_ID9523-
DOCK_PRIMARY_POSE_ID37698-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLU50;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-26.615500-
DOCK_SCORE-20.907200-
DOCK_SCORE-17.817400-
DOCK_SCORE_INTER-27.604000-
DOCK_SCORE_INTER-23.130900-
DOCK_SCORE_INTER-18.800700-
DOCK_SCORE_INTER_KCAL-6.593105-
DOCK_SCORE_INTER_KCAL-5.524723-
DOCK_SCORE_INTER_KCAL-4.490472-
DOCK_SCORE_INTER_NORM-1.254730-
DOCK_SCORE_INTER_NORM-1.051400-
DOCK_SCORE_INTER_NORM-0.854578-
DOCK_SCORE_INTRA0.988509-
DOCK_SCORE_INTRA2.223640-
DOCK_SCORE_INTRA0.983286-
DOCK_SCORE_INTRA_KCAL0.236101-
DOCK_SCORE_INTRA_KCAL0.531108-
DOCK_SCORE_INTRA_KCAL0.234854-
DOCK_SCORE_INTRA_NORM0.044932-
DOCK_SCORE_INTRA_NORM0.101074-
DOCK_SCORE_INTRA_NORM0.044695-
DOCK_SCORE_KCAL-6.357006-
DOCK_SCORE_KCAL-4.993601-
DOCK_SCORE_KCAL-4.255615-
DOCK_SCORE_NORM-1.209790-
DOCK_SCORE_NORM-0.950329-
DOCK_SCORE_NORM-0.809883-
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_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA133.220000-
DOCK_SOURCE_TPSA133.220000-
DOCK_SOURCE_TPSA133.220000-
DOCK_STRAIN_DELTA27.052481-
DOCK_STRAIN_DELTA32.493475-
DOCK_STRAIN_DELTA25.426506-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT16-
EXACT_MASS341.0616313400001Da
FORMULAC12H15N5O3S2-
HBA8-
HBD3-
LOGP1.1722999999999997-
MOL_WEIGHT341.41800000000006g/mol
QED_SCORE0.4191374141114547-
ROTATABLE_BONDS5-
TPSA133.22A^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
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 3.516619242180453 -26.6155 10 0.50 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 4.564296981127517 -20.9072 18 0.86 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 4.654014545330342 -17.8174 6 0.50 - Best pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_T03
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
2295 3.516619242180453 -1.25473 -26.6155 7 13 10 0.50 0.29 0.40 0.40 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 27.1 Open pose
2294 4.313485664196976 -1.30915 -25.6722 6 14 11 0.55 0.29 0.40 0.40 - no geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 36.2 Open pose
T06 — T06 2 poses · report dockmulti_91311c650f2e_T06
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
944 4.564296981127517 -1.0514 -20.9072 6 20 18 0.86 0.20 0.25 0.50 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 32.5 Open pose
945 9.778345815678076 -1.06806 -22.7521 9 20 19 0.90 0.20 0.25 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
T16 — T16 2 poses · report dockmulti_91311c650f2e_T16
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
3057 4.654014545330342 -0.854578 -17.8174 8 15 6 0.50 - - - - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 25.4 Open pose
3056 6.535065318979311 -1.07524 -23.8905 9 16 7 0.58 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 34.8 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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