FAIRMol

NMT-TY0605

ID 1202

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: CC[C@H](C)Sc1nc(N)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(=O)[nH]1

Formula: C16H21N5O4S2 | MW: 411.5090000000002

LogP: 2.0018999999999996 | TPSA: 147.04

HBA/HBD: 7/4 | RotB: 7

InChIKey: RWXQLUUAFAJHON-VIFPVBQESA-N

Recognized patterns

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

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 ×4 H-bond donor ×4 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.816429-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK5.545382-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653118-
DOCK_POSE_COUNT14-
DOCK_PRE_RANK4.273357-
DOCK_PRIMARY_POSE_ID9407-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-20.259700-
DOCK_SCORE_INTER-22.043600-
DOCK_SCORE_INTER_KCAL-5.265026-
DOCK_SCORE_INTER_NORM-0.816429-
DOCK_SCORE_INTRA1.783930-
DOCK_SCORE_INTRA_KCAL0.426085-
DOCK_SCORE_INTRA_NORM0.066072-
DOCK_SCORE_KCAL-4.838948-
DOCK_SCORE_NORM-0.750357-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.001900-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA33.200424-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
EXACT_MASS411.103496152Da
FORMULAC16H21N5O4S2-
HBA7-
HBD4-
LOGP2.0018999999999996-
MOL_WEIGHT411.5090000000002g/mol
QED_SCORE0.4022535285906437-
ROTATABLE_BONDS7-
TPSA147.04A^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
T06 T06 dockmulti_91311c650f2e_T06 14
native pose available
 5.545382134203045 -20.2597 17 0.81 - Best pose
T06 — T06 14 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
828 5.545382134203045 -0.816429 -20.2597 3 18 17 0.81 0.00 0.00 0.25 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 33.2 Open pose
837 6.973144209855522 -0.756031 -19.6273 3 20 18 0.86 0.00 0.00 0.25 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 36.3 Open pose
839 7.261096879201405 -0.836023 -23.0628 5 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.8 Open pose
832 7.362407127392508 -0.781971 -23.3219 5 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.2 Open pose
841 8.549843446089854 -0.837202 -20.1503 5 20 18 0.86 0.20 0.25 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 44.6 Open pose
833 8.930947145979804 -0.811894 -23.6228 4 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
838 8.998726449306446 -0.74356 -20.3742 5 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.2 Open pose
830 9.63502329177819 -0.899978 -24.074 4 19 18 0.86 0.00 0.00 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 41.9 Open pose
835 9.67103521931434 -0.850934 -21.3441 5 18 17 0.81 0.20 0.25 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.7 Open pose
831 9.786297346798039 -0.813662 -21.4939 5 19 18 0.86 0.00 0.00 0.25 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 30.9 Open pose
829 10.254112292409037 -0.866482 -25.6718 5 18 17 0.81 0.00 0.00 0.25 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 42.3 Open pose
834 11.589573878755338 -0.82077 -23.2633 6 19 18 0.86 0.00 0.00 0.25 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 48.3 Open pose
840 12.533139290308792 -0.874957 -23.0015 4 20 19 0.90 0.00 0.00 0.25 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 42.9 Open pose
836 58.699062012269444 -0.854689 -21.0101 3 20 19 0.90 0.00 0.00 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes 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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