FAIRMol

NMT-TY0931

ID 1571

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

SMILES: CCCCSc1nc(N)c(NS(=O)(=O)c2ccccc2N)c(=O)[nH]1

Formula: C14H19N5O3S2 | MW: 369.47200000000015

LogP: 1.6273 | TPSA: 143.95999999999998

HBA/HBD: 7/4 | RotB: 7

InChIKey: IINMVYDGPXEHKN-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 ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.297350-
DOCK_BASE_INTER_RANK-0.951455-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK2.988608-
DOCK_FINAL_RANK3.902274-
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:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.652302-
DOCK_MAX_CLASH_OVERLAP0.659957-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK1.848731-
DOCK_PRE_RANK2.841940-
DOCK_PRIMARY_POSE_ID13802-
DOCK_PRIMARY_POSE_ID16420-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLU43;B:GLY157;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-33.475200-
DOCK_SCORE-23.033100-
DOCK_SCORE_INTER-31.136400-
DOCK_SCORE_INTER-22.834900-
DOCK_SCORE_INTER_KCAL-7.436805-
DOCK_SCORE_INTER_KCAL-5.454025-
DOCK_SCORE_INTER_NORM-1.297350-
DOCK_SCORE_INTER_NORM-0.951455-
DOCK_SCORE_INTRA-2.338800-
DOCK_SCORE_INTRA-0.198202-
DOCK_SCORE_INTRA_KCAL-0.558613-
DOCK_SCORE_INTRA_KCAL-0.047340-
DOCK_SCORE_INTRA_NORM-0.097450-
DOCK_SCORE_INTRA_NORM-0.008258-
DOCK_SCORE_KCAL-7.995418-
DOCK_SCORE_KCAL-5.501364-
DOCK_SCORE_NORM-1.394800-
DOCK_SCORE_NORM-0.959713-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_FORMULAC14H19N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.627300-
DOCK_SOURCE_LOGP1.869970-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_MW369.472000-
DOCK_SOURCE_NAMENMT-TY0931-
DOCK_SOURCE_NAMENMT-TY0931-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_STRAIN_DELTA30.997959-
DOCK_STRAIN_DELTA29.672232-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT09-
EXACT_MASS369.092931468Da
FORMULAC14H19N5O3S2-
HBA7-
HBD4-
LOGP1.6273-
MOL_WEIGHT369.47200000000015g/mol
QED_SCORE0.2511293850756413-
ROTATABLE_BONDS7-
TPSA143.95999999999998A^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 2
native pose available
 2.988608026962566 -33.4752 13 0.68 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 3.90227356618961 -23.0331 17 0.81 - Best pose
T08 — T08 2 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
949 2.988608026962566 -1.29735 -33.4752 11 14 13 0.68 0.50 0.40 0.60 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 31.0 Open pose
950 8.673471239362351 -1.10259 -19.3974 11 14 12 0.63 0.33 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 46.4 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
1223 3.90227356618961 -0.951455 -23.0331 7 19 17 0.81 0.14 0.17 0.17 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 29.7 Open pose
1222 5.16710751599625 -0.883247 -18.9985 10 12 9 0.43 0.00 0.00 0.00 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 40.8 Open pose
1221 11.06728145974455 -1.32557 -38.5235 13 16 11 0.52 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.1 Open pose
1224 11.7659767333244 -1.12609 -28.24 13 15 10 0.48 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 47.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.