FAIRMol

NMT-TY1012

ID 746

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Nc1[nH]c(SCCCc2ccccc2)nc(=O)c1NS(=O)(=O)c1cccc([N+](=O)O)c1

Formula: C19H20N5O5S2+ | MW: 462.53300000000024

LogP: 2.6774000000000004 | TPSA: 158.25000000000003

HBA/HBD: 7/4 | RotB: 9

InChIKey: HMSLNBQMDCXDSG-UHFFFAOYSA-O

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 ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Primary amine Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.862672-
DOCK_BASE_INTER_RANK-0.760022-
DOCK_BASE_INTER_RANK-1.000860-
DOCK_BASE_INTER_RANK-0.685118-
DOCK_BASE_INTER_RANK-0.684491-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK8.594891-
DOCK_FINAL_RANK9.756171-
DOCK_FINAL_RANK6.930464-
DOCK_FINAL_RANK9.037585-
DOCK_FINAL_RANK6.601881-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659673-
DOCK_MAX_CLASH_OVERLAP0.667035-
DOCK_MAX_CLASH_OVERLAP0.659334-
DOCK_MAX_CLASH_OVERLAP0.660331-
DOCK_MAX_CLASH_OVERLAP0.654600-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT5-
DOCK_PRE_RANK5.344230-
DOCK_PRE_RANK5.726515-
DOCK_PRE_RANK3.707183-
DOCK_PRE_RANK6.100498-
DOCK_PRE_RANK3.821319-
DOCK_PRIMARY_POSE_ID5654-
DOCK_PRIMARY_POSE_ID9592-
DOCK_PRIMARY_POSE_ID13843-
DOCK_PRIMARY_POSE_ID29333-
DOCK_PRIMARY_POSE_ID43640-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU384;A:LEU25;A:LEU382;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-26.308200-
DOCK_SCORE-18.082900-
DOCK_SCORE-30.945300-
DOCK_SCORE-17.993200-
DOCK_SCORE-19.238400-
DOCK_SCORE_INTER-26.742800-
DOCK_SCORE_INTER-23.560700-
DOCK_SCORE_INTER-31.026700-
DOCK_SCORE_INTER-21.238700-
DOCK_SCORE_INTER-21.219200-
DOCK_SCORE_INTER_KCAL-6.387411-
DOCK_SCORE_INTER_KCAL-5.627379-
DOCK_SCORE_INTER_KCAL-7.410603-
DOCK_SCORE_INTER_KCAL-5.072779-
DOCK_SCORE_INTER_KCAL-5.068121-
DOCK_SCORE_INTER_NORM-0.862672-
DOCK_SCORE_INTER_NORM-0.760022-
DOCK_SCORE_INTER_NORM-1.000860-
DOCK_SCORE_INTER_NORM-0.685118-
DOCK_SCORE_INTER_NORM-0.684491-
DOCK_SCORE_INTRA0.434606-
DOCK_SCORE_INTRA5.342630-
DOCK_SCORE_INTRA0.081350-
DOCK_SCORE_INTRA3.245440-
DOCK_SCORE_INTRA1.980830-
DOCK_SCORE_INTRA_KCAL0.103804-
DOCK_SCORE_INTRA_KCAL1.276066-
DOCK_SCORE_INTRA_KCAL0.019430-
DOCK_SCORE_INTRA_KCAL0.775160-
DOCK_SCORE_INTRA_KCAL0.473113-
DOCK_SCORE_INTRA_NORM0.014020-
DOCK_SCORE_INTRA_NORM0.172343-
DOCK_SCORE_INTRA_NORM0.002624-
DOCK_SCORE_INTRA_NORM0.104692-
DOCK_SCORE_INTRA_NORM0.063898-
DOCK_SCORE_KCAL-6.283608-
DOCK_SCORE_KCAL-4.319028-
DOCK_SCORE_KCAL-7.391161-
DOCK_SCORE_KCAL-4.297604-
DOCK_SCORE_KCAL-4.595015-
DOCK_SCORE_NORM-0.848652-
DOCK_SCORE_NORM-0.583318-
DOCK_SCORE_NORM-0.998236-
DOCK_SCORE_NORM-0.580426-
DOCK_SCORE_NORM-0.620594-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.135159-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.004360-
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_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP2.920070-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_NAMENMT-TY1012-
DOCK_SOURCE_NAMENMT-TY1012-
DOCK_SOURCE_NAMENMT-TY1012-
DOCK_SOURCE_NAMENMT-TY1012-
DOCK_SOURCE_NAMENMT-TY1012-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA159.240000-
DOCK_SOURCE_TPSA158.250000-
DOCK_STRAIN_DELTA66.177673-
DOCK_STRAIN_DELTA79.160939-
DOCK_STRAIN_DELTA65.721344-
DOCK_STRAIN_DELTA60.951438-
DOCK_STRAIN_DELTA58.342687-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS462.09003716009005Da
FORMULAC19H20N5O5S2+-
HBA7-
HBD4-
LOGP2.6774000000000004-
MOL_WEIGHT462.53300000000024g/mol
QED_SCORE0.16346704567177386-
ROTATABLE_BONDS9-
TPSA158.25000000000003A^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 5
native pose available
 6.601880644187128 -19.2384 8 0.62 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 6.930463648518177 -30.9453 14 0.74 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 8.594890553733196 -26.3082 17 0.85 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 9.037584743771923 -17.9932 10 0.67 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 5
native pose available
 9.756171458439853 -18.0829 15 0.71 - Best pose
T18 — T18 5 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
1553 6.601880644187128 -0.684491 -19.2384 8 11 8 0.62 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 58.3 Open pose
1555 6.90713370680132 -0.573933 -20.9566 6 10 9 0.69 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 67.5 Open pose
1556 6.947998446299967 -0.623446 -18.3229 7 12 8 0.62 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 66.3 Open pose
1554 8.142524541997904 -0.654268 -20.6614 8 15 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 61.8 Open pose
1552 10.460058322921274 -0.592255 -17.0898 9 15 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 71.1 Open pose
T08 — T08 4 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
990 6.930463648518177 -1.00086 -30.9453 11 15 14 0.74 0.50 0.40 0.60 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 65.7 Open pose
991 7.090500327981782 -0.905384 -27.2375 4 16 14 0.74 0.33 0.20 0.40 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 59.7 Open pose
988 11.240600527676973 -1.05613 -31.7257 9 17 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 67.0 Open pose
989 12.29539830789036 -0.979574 -31.5648 9 14 13 0.68 0.33 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 63.6 Open pose
T03 — T03 4 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
2336 8.594890553733196 -0.862672 -26.3082 4 19 17 0.85 0.29 0.20 0.20 - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 66.2 Open pose
2333 8.88138262817425 -0.888089 -25.4109 4 18 16 0.80 0.29 0.20 0.20 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 69.9 Open pose
2335 10.191125855054768 -0.819935 -24.2471 3 17 15 0.75 0.29 0.20 0.20 - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 78.0 Open pose
2334 12.129028651584083 -0.771508 -21.5589 4 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 57.5 Open pose
T14 — T14 2 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
1312 9.037584743771923 -0.685118 -17.9932 6 13 10 0.67 0.00 0.20 0.20 - no geometry warning; 12 clashes; 14 protein contact clashes; high strain Δ 61.0 Open pose
1311 10.560313631394987 -0.528716 -16.067 9 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 72.9 Open pose
T06 — T06 5 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
1013 9.756171458439853 -0.760022 -18.0829 6 19 15 0.71 0.20 0.25 0.50 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 79.2 Open pose
1011 10.617958091953554 -0.739378 -21.387 3 18 15 0.71 0.20 0.25 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 61.5 Open pose
1009 16.044625114120628 -0.770772 -20.0033 7 21 19 0.90 0.40 0.50 0.50 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 72.2 Open pose
1010 16.93007262161361 -0.74178 -15.5227 7 20 17 0.81 0.20 0.25 0.50 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 72.7 Open pose
1012 17.95856237458152 -0.589167 -16.8745 5 19 15 0.71 0.40 0.50 0.75 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 64.0 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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