FAIRMol

NMT-TY0605

ID 1958

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: [H]/N=c1\[nH]c(S[C@H](C)CC)nc(O)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1

Formula: C16H21N5O4S2 | MW: 411.5090000000001

LogP: 2.24457 | TPSA: 148.03

HBA/HBD: 7/5 | RotB: 7

InChIKey: RWXQLUUAFAJHON-SECBINFHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Secondary amine 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 ×3 H-bond donor ×5 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.958053-
DOCK_BASE_INTER_RANK-0.757372-
DOCK_BASE_INTER_RANK-0.635783-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.171897-
DOCK_FINAL_RANK5.866492-
DOCK_FINAL_RANK3.581980-
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:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP231-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660327-
DOCK_MAX_CLASH_OVERLAP0.649885-
DOCK_MAX_CLASH_OVERLAP0.653246-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.761141-
DOCK_PRE_RANK3.995978-
DOCK_PRE_RANK1.909522-
DOCK_PRIMARY_POSE_ID16341-
DOCK_PRIMARY_POSE_ID29269-
DOCK_PRIMARY_POSE_ID43473-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PRO50;B:THR180;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP23;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-26.792100-
DOCK_SCORE-15.695100-
DOCK_SCORE-17.448100-
DOCK_SCORE_INTER-25.867400-
DOCK_SCORE_INTER-20.449000-
DOCK_SCORE_INTER-17.166100-
DOCK_SCORE_INTER_KCAL-6.178325-
DOCK_SCORE_INTER_KCAL-4.884162-
DOCK_SCORE_INTER_KCAL-4.100054-
DOCK_SCORE_INTER_NORM-0.958053-
DOCK_SCORE_INTER_NORM-0.757372-
DOCK_SCORE_INTER_NORM-0.635783-
DOCK_SCORE_INTRA-0.924679-
DOCK_SCORE_INTRA4.753970-
DOCK_SCORE_INTRA-0.282018-
DOCK_SCORE_INTRA_KCAL-0.220856-
DOCK_SCORE_INTRA_KCAL1.135467-
DOCK_SCORE_INTRA_KCAL-0.067359-
DOCK_SCORE_INTRA_NORM-0.034247-
DOCK_SCORE_INTRA_NORM0.176073-
DOCK_SCORE_INTRA_NORM-0.010445-
DOCK_SCORE_KCAL-6.399186-
DOCK_SCORE_KCAL-3.748712-
DOCK_SCORE_KCAL-4.167409-
DOCK_SCORE_NORM-0.992300-
DOCK_SCORE_NORM-0.581299-
DOCK_SCORE_NORM-0.646228-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_FORMULAC16H21N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.244570-
DOCK_SOURCE_LOGP2.001900-
DOCK_SOURCE_LOGP2.001900-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_MW411.509000-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_NAMENMT-TY0605-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA35.512606-
DOCK_STRAIN_DELTA43.175237-
DOCK_STRAIN_DELTA39.874289-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS411.103496152Da
FORMULAC16H21N5O4S2-
HBA7-
HBD5-
LOGP2.24457-
MOL_WEIGHT411.5090000000001g/mol
QED_SCORE0.3484902003874555-
ROTATABLE_BONDS7-
TPSA148.03A^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 8
native pose available
 3.5819795567015245 -17.4481 10 0.77 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 5.866491780643212 -15.6951 9 0.60 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 6.171897389800168 -26.7921 12 0.57 - Best pose
T18 — T18 8 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
1386 3.5819795567015245 -0.635783 -17.4481 6 13 10 0.77 - - - - no geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 39.9 Open pose
1387 6.889895235041943 -0.637628 -17.49 8 13 9 0.69 - - - - no geometry warning; 9 clashes; 13 protein contact clashes; high strain Δ 37.3 Open pose
1390 5.766348624785194 -0.705527 -18.7739 5 8 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.3 Open pose
1385 6.285369663954334 -0.770106 -19.3069 7 15 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.6 Open pose
1388 7.082826069088822 -0.59295 -14.2686 8 14 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.7 Open pose
1389 7.220824518244902 -0.793203 -20.8181 9 16 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.5 Open pose
1392 7.697591098518327 -0.581965 -13.0108 7 13 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
1391 56.744422808976964 -0.663111 -17.9165 5 11 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
T14 — T14 4 poses · report dockmulti_91311c650f2e_T14
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
1248 5.866491780643212 -0.757372 -15.6951 7 15 9 0.60 0.33 0.40 0.40 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 43.2 Open pose
1245 5.902913363917562 -0.675076 -18.7389 8 12 6 0.40 0.17 0.60 0.60 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 36.8 Open pose
1247 7.705495022820152 -0.566431 -14.8192 7 14 9 0.60 0.33 0.40 0.40 - no geometry warning; 8 clashes; 16 protein contact clashes; high strain Δ 38.8 Open pose
1246 9.769524319775929 -0.631547 -16.9717 6 12 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 39.1 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
1144 6.171897389800168 -0.958053 -26.7921 9 18 12 0.57 0.14 0.33 0.33 - no geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 35.5 Open pose
1145 10.370407479892588 -0.915163 -24.4491 10 14 9 0.43 0.14 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 45.7 Open pose
1143 10.583316946255092 -0.807558 -21.6582 5 10 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 32.6 Open pose
1146 60.628314893335826 -1.03279 -25.2796 13 14 9 0.43 0.14 0.17 0.17 - yes excluded; hard geometry fail; 1 severe clash; 4 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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⚗ AI Structural Analysis

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