FAIRMol

NMT-TY0581

ID 554

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: Nc1ccc(S(=O)(=O)Nc2c(N)nc(O)[nH]c2=O)cc1

Formula: C10H11N5O4S | MW: 297.29600000000005

LogP: -0.5593000000000004 | TPSA: 164.18999999999997

HBA/HBD: 7/5 | RotB: 3

InChIKey: DEYCKFDEEOHXQL-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Phenol Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.358010-
DOCK_BASE_INTER_RANK-1.256010-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.206658-
DOCK_FINAL_RANK3.887533-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.678168-
DOCK_MAX_CLASH_OVERLAP0.678294-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.329524-
DOCK_PRE_RANK2.662026-
DOCK_PRIMARY_POSE_ID5537-
DOCK_PRIMARY_POSE_ID33694-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-25.899900-
DOCK_SCORE-23.644300-
DOCK_SCORE_INTER-27.160200-
DOCK_SCORE_INTER-25.120300-
DOCK_SCORE_INTER_KCAL-6.487105-
DOCK_SCORE_INTER_KCAL-5.999883-
DOCK_SCORE_INTER_NORM-1.358010-
DOCK_SCORE_INTER_NORM-1.256010-
DOCK_SCORE_INTRA1.260330-
DOCK_SCORE_INTRA1.475940-
DOCK_SCORE_INTRA_KCAL0.301025-
DOCK_SCORE_INTRA_KCAL0.352522-
DOCK_SCORE_INTRA_NORM0.063016-
DOCK_SCORE_INTRA_NORM0.073797-
DOCK_SCORE_KCAL-6.186088-
DOCK_SCORE_KCAL-5.647346-
DOCK_SCORE_NORM-1.294990-
DOCK_SCORE_NORM-1.182220-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA164.190000-
DOCK_SOURCE_TPSA164.190000-
DOCK_STRAIN_DELTA26.618905-
DOCK_STRAIN_DELTA32.425111-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
EXACT_MASS297.053174832Da
FORMULAC10H11N5O4S-
HBA7-
HBD5-
LOGP-0.5593000000000004-
MOL_WEIGHT297.29600000000005g/mol
QED_SCORE0.47356407545291906-
ROTATABLE_BONDS3-
TPSA164.18999999999997A^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
T15 T15 dockmulti_91311c650f2e_T15 1
native pose available
 3.8875326287475467 -23.6443 10 0.77 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 4.206658040262138 -25.8999 10 0.50 - Best pose
T15 — T15 1 poses · report dockmulti_91311c650f2e_T15
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
2852 3.8875326287475467 -1.25601 -23.6443 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.4 Open 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
2219 4.206658040262138 -1.35801 -25.8999 12 14 10 0.50 0.57 0.80 0.80 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 26.6 Open pose
2220 6.482403506535664 -1.40534 -27.9146 11 14 10 0.50 0.57 0.80 0.80 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 27.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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