FAIRMol

NMT-TY0602

ID 652

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

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

Formula: C12H13N5O5S2 | MW: 371.4000000000001

LogP: -0.0882 | TPSA: 181.25999999999996

HBA/HBD: 8/5 | RotB: 6

InChIKey: VFGKWARMPLATQJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Carboxylic acid Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.992747-
DOCK_BASE_INTER_RANK-1.057900-
DOCK_BASE_INTER_RANK-1.202280-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.602348-
DOCK_FINAL_RANK4.671436-
DOCK_FINAL_RANK5.311434-
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:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.692673-
DOCK_MAX_CLASH_OVERLAP0.653058-
DOCK_MAX_CLASH_OVERLAP0.653061-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.548086-
DOCK_PRE_RANK2.881699-
DOCK_PRE_RANK3.435369-
DOCK_PRIMARY_POSE_ID5540-
DOCK_PRIMARY_POSE_ID33697-
DOCK_PRIMARY_POSE_ID37623-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;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_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-22.884800-
DOCK_SCORE-25.370800-
DOCK_SCORE-28.586900-
DOCK_SCORE_INTER-23.825900-
DOCK_SCORE_INTER-25.389500-
DOCK_SCORE_INTER-28.854700-
DOCK_SCORE_INTER_KCAL-5.690721-
DOCK_SCORE_INTER_KCAL-6.064181-
DOCK_SCORE_INTER_KCAL-6.891830-
DOCK_SCORE_INTER_NORM-0.992747-
DOCK_SCORE_INTER_NORM-1.057900-
DOCK_SCORE_INTER_NORM-1.202280-
DOCK_SCORE_INTRA0.941142-
DOCK_SCORE_INTRA0.018711-
DOCK_SCORE_INTRA-0.178099-
DOCK_SCORE_INTRA_KCAL0.224788-
DOCK_SCORE_INTRA_KCAL0.004469-
DOCK_SCORE_INTRA_KCAL-0.042538-
DOCK_SCORE_INTRA_NORM0.039214-
DOCK_SCORE_INTRA_NORM0.000780-
DOCK_SCORE_INTRA_NORM-0.007421-
DOCK_SCORE_KCAL-5.465943-
DOCK_SCORE_KCAL-6.059714-
DOCK_SCORE_KCAL-6.827867-
DOCK_SCORE_NORM-0.953532-
DOCK_SCORE_NORM-1.057120-
DOCK_SCORE_NORM-1.191120-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.445802-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.018575-
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_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_NAMENMT-TY0602-
DOCK_SOURCE_NAMENMT-TY0602-
DOCK_SOURCE_NAMENMT-TY0602-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_STRAIN_DELTA46.237707-
DOCK_STRAIN_DELTA41.828950-
DOCK_STRAIN_DELTA43.267746-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS371.03581051599997Da
FORMULAC12H13N5O5S2-
HBA8-
HBD5-
LOGP-0.0882-
MOL_WEIGHT371.4000000000001g/mol
QED_SCORE0.26313315854862024-
ROTATABLE_BONDS6-
TPSA181.25999999999996A^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 3
native pose available
 4.6714356448914796 -25.3708 10 0.77 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 5.311434022368559 -28.5869 7 0.58 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 5.602348418605626 -22.8848 11 0.55 - Best pose
T15 — T15 3 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
2855 4.6714356448914796 -1.0579 -25.3708 9 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 41.8 Open pose
2857 7.080690230907516 -1.06469 -24.8485 7 16 10 0.77 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 43.8 Open pose
2856 7.291212790937573 -0.788408 -16.9914 7 9 5 0.38 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 48.9 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
2982 5.311434022368559 -1.20228 -28.5869 11 16 7 0.58 - - - - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 43.3 Open pose
2983 11.584666290853924 -0.759007 -16.3739 5 12 6 0.50 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 51.8 Open pose
T03 — T03 3 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
2222 5.602348418605626 -0.992747 -22.8848 8 15 11 0.55 0.57 0.80 0.80 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 46.2 Open pose
2223 6.040700346209165 -1.13603 -24.4736 10 16 11 0.55 0.57 0.80 0.80 - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 38.6 Open pose
2221 7.058012948752424 -1.22883 -27.1471 9 14 10 0.50 0.57 0.80 0.80 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 47.1 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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⚗ AI Structural Analysis

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