FAIRMol

NMT-TY0566

ID 465

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

SMILES: Nc1ccc(S(=O)(=O)Nc2cnc(N)nc2N)cc1

Formula: C10H12N6O2S | MW: 280.313

LogP: 0.02399999999999991 | TPSA: 150.01

HBA/HBD: 7/4 | RotB: 3

InChIKey: DAQAZALVGMXFMD-UHFFFAOYSA-N

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 ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×3

Functional group

Primary amine ×3 Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.517370-
DOCK_BASE_INTER_RANK-1.409900-
DOCK_BASE_INTER_RANK-1.625160-
DOCK_BASE_INTER_RANK-1.351660-
DOCK_BASE_INTER_RANK-1.194150-
DOCK_BASE_INTER_RANK-1.269370-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.521084-
DOCK_FINAL_RANK2.946768-
DOCK_FINAL_RANK1.280731-
DOCK_FINAL_RANK2.509989-
DOCK_FINAL_RANK2.648125-
DOCK_FINAL_RANK3.043854-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
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:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677168-
DOCK_MAX_CLASH_OVERLAP0.656392-
DOCK_MAX_CLASH_OVERLAP0.677192-
DOCK_MAX_CLASH_OVERLAP0.677144-
DOCK_MAX_CLASH_OVERLAP0.656498-
DOCK_MAX_CLASH_OVERLAP0.677168-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.129218-
DOCK_PRE_RANK2.382562-
DOCK_PRE_RANK0.966406-
DOCK_PRE_RANK2.100273-
DOCK_PRE_RANK2.210721-
DOCK_PRE_RANK2.540306-
DOCK_PRIMARY_POSE_ID5532-
DOCK_PRIMARY_POSE_ID7241-
DOCK_PRIMARY_POSE_ID11267-
DOCK_PRIMARY_POSE_ID16319-
DOCK_PRIMARY_POSE_ID33687-
DOCK_PRIMARY_POSE_ID37619-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
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=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-27.376500-
DOCK_SCORE-25.199900-
DOCK_SCORE-29.848800-
DOCK_SCORE-24.762100-
DOCK_SCORE-20.229300-
DOCK_SCORE-21.451600-
DOCK_SCORE_INTER-28.830000-
DOCK_SCORE_INTER-26.788100-
DOCK_SCORE_INTER-30.878000-
DOCK_SCORE_INTER-25.681600-
DOCK_SCORE_INTER-22.688900-
DOCK_SCORE_INTER-24.118000-
DOCK_SCORE_INTER_KCAL-6.885930-
DOCK_SCORE_INTER_KCAL-6.398231-
DOCK_SCORE_INTER_KCAL-7.375087-
DOCK_SCORE_INTER_KCAL-6.133947-
DOCK_SCORE_INTER_KCAL-5.419153-
DOCK_SCORE_INTER_KCAL-5.760488-
DOCK_SCORE_INTER_NORM-1.517370-
DOCK_SCORE_INTER_NORM-1.409900-
DOCK_SCORE_INTER_NORM-1.625160-
DOCK_SCORE_INTER_NORM-1.351660-
DOCK_SCORE_INTER_NORM-1.194150-
DOCK_SCORE_INTER_NORM-1.269370-
DOCK_SCORE_INTRA1.453440-
DOCK_SCORE_INTRA1.588120-
DOCK_SCORE_INTRA1.029190-
DOCK_SCORE_INTRA0.919494-
DOCK_SCORE_INTRA2.459650-
DOCK_SCORE_INTRA2.187860-
DOCK_SCORE_INTRA_KCAL0.347148-
DOCK_SCORE_INTRA_KCAL0.379316-
DOCK_SCORE_INTRA_KCAL0.245818-
DOCK_SCORE_INTRA_KCAL0.219617-
DOCK_SCORE_INTRA_KCAL0.587478-
DOCK_SCORE_INTRA_KCAL0.522562-
DOCK_SCORE_INTRA_NORM0.076497-
DOCK_SCORE_INTRA_NORM0.083585-
DOCK_SCORE_INTRA_NORM0.054168-
DOCK_SCORE_INTRA_NORM0.048394-
DOCK_SCORE_INTRA_NORM0.129455-
DOCK_SCORE_INTRA_NORM0.115150-
DOCK_SCORE_KCAL-6.538768-
DOCK_SCORE_KCAL-6.018895-
DOCK_SCORE_KCAL-7.129266-
DOCK_SCORE_KCAL-5.914329-
DOCK_SCORE_KCAL-4.831687-
DOCK_SCORE_KCAL-5.123629-
DOCK_SCORE_NORM-1.440870-
DOCK_SCORE_NORM-1.326310-
DOCK_SCORE_NORM-1.570990-
DOCK_SCORE_NORM-1.303270-
DOCK_SCORE_NORM-1.064700-
DOCK_SCORE_NORM-1.129030-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.478575-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.025188-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_HBA7.000000-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_STRAIN_DELTA18.531100-
DOCK_STRAIN_DELTA21.403445-
DOCK_STRAIN_DELTA17.238750-
DOCK_STRAIN_DELTA18.828606-
DOCK_STRAIN_DELTA19.290070-
DOCK_STRAIN_DELTA20.392473-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS280.074244624Da
FORMULAC10H12N6O2S-
HBA7-
HBD4-
LOGP0.02399999999999991-
MOL_WEIGHT280.313g/mol
QED_SCORE0.5786222270499389-
ROTATABLE_BONDS3-
TPSA150.01A^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
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 1.2807310471076065 -29.8488 14 0.74 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 2.5099889893324385 -24.7621 17 0.81 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 2.521084402156935 -27.3765 10 0.50 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 2.648125492870427 -20.2293 10 0.77 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 2.9467682920117726 -25.1999 13 0.68 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 3.043854102892444 -21.4516 7 0.58 - Best pose
T07 — T07 3 poses · report dockmulti_91311c650f2e_T07
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
829 1.2807310471076065 -1.62516 -29.8488 8 16 14 0.74 0.67 0.60 0.60 - no geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 17.2 Open pose
830 1.8739866326937267 -1.58687 -28.627 7 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 19.4 Open pose
831 3.0497083982874926 -1.68268 -30.4204 8 16 16 0.84 0.67 0.60 0.60 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 20.7 Open pose
T09 — T09 2 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
1122 2.5099889893324385 -1.35166 -24.7621 11 18 17 0.81 0.57 0.67 0.67 - no geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.8 Open pose
1123 6.448465276160986 -1.3296 -21.2029 12 18 12 0.57 0.43 0.67 0.67 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 25.2 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
2214 2.521084402156935 -1.51737 -27.3765 9 15 10 0.50 0.57 0.80 0.80 - no geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.5 Open pose
2215 3.356163655914087 -1.13645 -20.5341 6 14 13 0.65 0.43 0.60 0.60 - no geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 19.3 Open pose
2216 6.793531304660815 -1.42105 -26.0099 8 14 10 0.50 0.57 0.80 0.80 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 20.3 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
2845 2.648125492870427 -1.19415 -20.2293 7 16 10 0.77 - - - - no geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 19.3 Open pose
2844 3.3519690484556217 -1.25392 -19.5039 8 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 20.7 Open pose
T04 — T04 2 poses · report dockmulti_91311c650f2e_T04
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
654 2.9467682920117726 -1.4099 -25.1999 5 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 21.4 Open pose
653 3.3021318406056075 -1.27364 -22.7689 6 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.2 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
2978 3.043854102892444 -1.26937 -21.4516 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 20.4 Open pose
2979 4.640939591310978 -0.985435 -18.12 5 13 6 0.50 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 15.3 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

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.