FAIRMol

NMT-TY0563

ID 2280

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

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

Formula: C12H13N5O4S2 | MW: 355.40100000000007

LogP: 0.7738900000000002 | TPSA: 149.93999999999997

HBA/HBD: 6/5 | RotB: 4

InChIKey: PROMLWRLKVWCDH-UHFFFAOYSA-N

Recognized patterns

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

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 ×5 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.010310-
DOCK_BASE_INTER_RANK-1.194330-
DOCK_BASE_INTER_RANK-0.939560-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.528254-
DOCK_FINAL_RANK3.566179-
DOCK_FINAL_RANK3.058860-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN911-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
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:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
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_OVERLAP0.612471-
DOCK_MAX_CLASH_OVERLAP0.609134-
DOCK_MAX_CLASH_OVERLAP0.610548-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.373221-
DOCK_PRE_RANK1.921472-
DOCK_PRE_RANK2.250464-
DOCK_PRIMARY_POSE_ID23858-
DOCK_PRIMARY_POSE_ID33682-
DOCK_PRIMARY_POSE_ID43445-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:ASN91;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:CYS52;A:GLU18;A:GLY15;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-20.314100-
DOCK_SCORE-22.736200-
DOCK_SCORE-20.735400-
DOCK_SCORE_INTER-23.237000-
DOCK_SCORE_INTER-27.469600-
DOCK_SCORE_INTER-21.609900-
DOCK_SCORE_INTER_KCAL-5.550065-
DOCK_SCORE_INTER_KCAL-6.561004-
DOCK_SCORE_INTER_KCAL-5.161438-
DOCK_SCORE_INTER_NORM-1.010310-
DOCK_SCORE_INTER_NORM-1.194330-
DOCK_SCORE_INTER_NORM-0.939560-
DOCK_SCORE_INTRA2.922880-
DOCK_SCORE_INTRA4.280060-
DOCK_SCORE_INTRA0.874451-
DOCK_SCORE_INTRA_KCAL0.698118-
DOCK_SCORE_INTRA_KCAL1.022275-
DOCK_SCORE_INTRA_KCAL0.208859-
DOCK_SCORE_INTRA_NORM0.127082-
DOCK_SCORE_INTRA_NORM0.186089-
DOCK_SCORE_INTRA_NORM0.038020-
DOCK_SCORE_KCAL-4.851942-
DOCK_SCORE_KCAL-5.430450-
DOCK_SCORE_KCAL-4.952567-
DOCK_SCORE_NORM-0.883223-
DOCK_SCORE_NORM-0.988529-
DOCK_SCORE_NORM-0.901540-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.453384-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.019712-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC12H13N5O4S2-
DOCK_SOURCE_FORMULAC12H13N5O4S2-
DOCK_SOURCE_FORMULAC12H13N5O4S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP0.773890-
DOCK_SOURCE_LOGP1.186190-
DOCK_SOURCE_LOGP0.773890-
DOCK_SOURCE_MW355.401000-
DOCK_SOURCE_MW355.401000-
DOCK_SOURCE_MW355.401000-
DOCK_SOURCE_NAMENMT-TY0563-
DOCK_SOURCE_NAMENMT-TY0563-
DOCK_SOURCE_NAMENMT-TY0563-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA149.940000-
DOCK_SOURCE_TPSA150.200000-
DOCK_SOURCE_TPSA149.940000-
DOCK_STRAIN_DELTA31.250554-
DOCK_STRAIN_DELTA39.411776-
DOCK_STRAIN_DELTA25.473279-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS355.0408958960001Da
FORMULAC12H13N5O4S2-
HBA6-
HBD5-
LOGP0.7738900000000002-
MOL_WEIGHT355.40100000000007g/mol
QED_SCORE0.5113173682761953-
ROTATABLE_BONDS4-
TPSA149.93999999999997A^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
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 3.0588603925441076 -20.7354 8 0.62 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 2
native pose available
 3.5282542162681754 -20.3141 14 0.88 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 3.566179044751922 -22.7362 10 0.77 - Best pose
T18 — T18 2 poses · report dockmulti_91311c650f2e_T18
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
1358 3.0588603925441076 -0.93956 -20.7354 8 12 8 0.62 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 25.5 Open pose
1359 3.9615194275940198 -0.91671 -17.8619 7 11 8 0.62 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 31.4 Open pose
T12 — T12 2 poses · report dockmulti_91311c650f2e_T12
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
915 3.5282542162681754 -1.01031 -20.3141 9 17 14 0.88 0.17 0.20 0.40 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.3 Open pose
914 12.242555487950165 -1.17325 -22.5326 11 17 14 0.88 0.42 0.60 0.70 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 37.1 Open pose
T15 — T15 2 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
2840 3.566179044751922 -1.19433 -22.7362 8 16 10 0.77 - - - - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 39.4 Open pose
2841 7.315252830580894 -1.13265 -23.7345 9 16 10 0.77 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.4 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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