FAIRMol

NMT-TY0920

ID 1222

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (35)
2D structure

SMILES: Nc1ccccc1S(=O)(=O)Nc1c(N)[nH]c(SCCc2ccccc2)nc1=O

Formula: C18H19N5O3S2 | MW: 417.5160000000002

LogP: 2.0699 | TPSA: 143.96

HBA/HBD: 7/4 | RotB: 7

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

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.834364-
DOCK_BASE_INTER_RANK-1.087100-
DOCK_BASE_INTER_RANK-0.929422-
DOCK_BASE_INTER_RANK-0.759942-
DOCK_BASE_INTER_RANK-0.842991-
DOCK_BASE_INTER_RANK-0.862318-
DOCK_BASE_INTER_RANK-0.823985-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK6.190592-
DOCK_FINAL_RANK6.821120-
DOCK_FINAL_RANK4.849006-
DOCK_FINAL_RANK4.759326-
DOCK_FINAL_RANK6.929476-
DOCK_FINAL_RANK6.595530-
DOCK_FINAL_RANK3.490924-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
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:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.634845-
DOCK_MAX_CLASH_OVERLAP0.634911-
DOCK_MAX_CLASH_OVERLAP0.634957-
DOCK_MAX_CLASH_OVERLAP0.651639-
DOCK_MAX_CLASH_OVERLAP0.660634-
DOCK_MAX_CLASH_OVERLAP0.660380-
DOCK_MAX_CLASH_OVERLAP0.651627-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.592328-
DOCK_PRE_RANK4.924972-
DOCK_PRE_RANK3.500861-
DOCK_PRE_RANK3.799190-
DOCK_PRE_RANK5.448524-
DOCK_PRE_RANK5.193817-
DOCK_PRE_RANK2.596001-
DOCK_PRIMARY_POSE_ID9506-
DOCK_PRIMARY_POSE_ID13795-
DOCK_PRIMARY_POSE_ID16406-
DOCK_PRIMARY_POSE_ID21678-
DOCK_PRIMARY_POSE_ID26423-
DOCK_PRIMARY_POSE_ID33774-
DOCK_PRIMARY_POSE_ID37687-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:GLN56;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:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-18.421900-
DOCK_SCORE-25.016400-
DOCK_SCORE-23.694800-
DOCK_SCORE-29.541100-
DOCK_SCORE-22.120600-
DOCK_SCORE-31.577100-
DOCK_SCORE-28.014400-
DOCK_SCORE_INTER-23.362200-
DOCK_SCORE_INTER-30.438900-
DOCK_SCORE_INTER-26.023800-
DOCK_SCORE_INTER-21.278400-
DOCK_SCORE_INTER-23.603700-
DOCK_SCORE_INTER-24.144900-
DOCK_SCORE_INTER-23.071600-
DOCK_SCORE_INTER_KCAL-5.579968-
DOCK_SCORE_INTER_KCAL-7.270210-
DOCK_SCORE_INTER_KCAL-6.215681-
DOCK_SCORE_INTER_KCAL-5.082261-
DOCK_SCORE_INTER_KCAL-5.637649-
DOCK_SCORE_INTER_KCAL-5.766913-
DOCK_SCORE_INTER_KCAL-5.510559-
DOCK_SCORE_INTER_NORM-0.834364-
DOCK_SCORE_INTER_NORM-1.087100-
DOCK_SCORE_INTER_NORM-0.929422-
DOCK_SCORE_INTER_NORM-0.759942-
DOCK_SCORE_INTER_NORM-0.842991-
DOCK_SCORE_INTER_NORM-0.862318-
DOCK_SCORE_INTER_NORM-0.823985-
DOCK_SCORE_INTRA4.940260-
DOCK_SCORE_INTRA5.422520-
DOCK_SCORE_INTRA2.328990-
DOCK_SCORE_INTRA-8.262760-
DOCK_SCORE_INTRA1.483140-
DOCK_SCORE_INTRA-7.432220-
DOCK_SCORE_INTRA-4.942880-
DOCK_SCORE_INTRA_KCAL1.179961-
DOCK_SCORE_INTRA_KCAL1.295147-
DOCK_SCORE_INTRA_KCAL0.556270-
DOCK_SCORE_INTRA_KCAL-1.973527-
DOCK_SCORE_INTRA_KCAL0.354242-
DOCK_SCORE_INTRA_KCAL-1.775156-
DOCK_SCORE_INTRA_KCAL-1.180587-
DOCK_SCORE_INTRA_NORM0.176438-
DOCK_SCORE_INTRA_NORM0.193661-
DOCK_SCORE_INTRA_NORM0.083178-
DOCK_SCORE_INTRA_NORM-0.295098-
DOCK_SCORE_INTRA_NORM0.052969-
DOCK_SCORE_INTRA_NORM-0.265437-
DOCK_SCORE_INTRA_NORM-0.176531-
DOCK_SCORE_KCAL-4.399997-
DOCK_SCORE_KCAL-5.975067-
DOCK_SCORE_KCAL-5.659408-
DOCK_SCORE_KCAL-7.055774-
DOCK_SCORE_KCAL-5.283417-
DOCK_SCORE_KCAL-7.542064-
DOCK_SCORE_KCAL-6.691127-
DOCK_SCORE_NORM-0.657927-
DOCK_SCORE_NORM-0.893443-
DOCK_SCORE_NORM-0.846244-
DOCK_SCORE_NORM-1.055040-
DOCK_SCORE_NORM-0.790022-
DOCK_SCORE_NORM-1.127750-
DOCK_SCORE_NORM-1.000520-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
DOCK_SOURCE_FORMULAC18H19N5O3S2-
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_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP2.069900-
DOCK_SOURCE_LOGP2.069900-
DOCK_SOURCE_LOGP2.069900-
DOCK_SOURCE_LOGP2.069900-
DOCK_SOURCE_LOGP2.312570-
DOCK_SOURCE_LOGP2.069900-
DOCK_SOURCE_LOGP2.069900-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_MW417.516000-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_NAMENMT-TY0920-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA38.637736-
DOCK_STRAIN_DELTA43.602467-
DOCK_STRAIN_DELTA34.469078-
DOCK_STRAIN_DELTA28.002261-
DOCK_STRAIN_DELTA36.682531-
DOCK_STRAIN_DELTA35.361880-
DOCK_STRAIN_DELTA26.915370-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS417.092931468Da
FORMULAC18H19N5O3S2-
HBA7-
HBD4-
LOGP2.0699-
MOL_WEIGHT417.5160000000002g/mol
QED_SCORE0.2615736674155864-
ROTATABLE_BONDS7-
TPSA143.96A^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
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 3.490923664677839 -28.0144 9 0.75 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 4.759325631447518 -29.5411 11 0.61 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 5
native pose available
 4.849005780632088 -23.6948 10 0.48 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 7
native pose available
 6.190592186557567 -18.4219 14 0.67 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 6.595529750713936 -31.5771 9 0.69 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 7
native pose available
 6.821120114270912 -25.0164 11 0.58 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 2
native pose available
 6.929475768396844 -22.1206 14 0.74 - Best pose
T16 — T16 6 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
3046 3.490923664677839 -0.823985 -28.0144 7 14 9 0.75 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 26.9 Open pose
3050 7.098450172668274 -0.802973 -27.2864 9 13 9 0.75 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.2 Open pose
3048 7.302548360895769 -0.644105 -21.2259 4 13 9 0.75 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 30.9 Open pose
3047 7.332544445716109 -0.874696 -33.1558 6 17 12 1.00 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 29.3 Open pose
3049 8.512686393039127 -0.807943 -18.5723 5 13 10 0.83 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
3051 8.923005381864684 -0.722309 -27.8252 9 14 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; very favorable intra outlier; high strain Δ 33.6 Open pose
T11 — T11 2 poses · report dockmulti_91311c650f2e_T11
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
1162 4.759325631447518 -0.759942 -29.5411 6 11 11 0.61 0.60 0.60 0.50 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 28.0 Open pose
1163 7.752172248103994 -0.944043 -25.3008 5 13 13 0.72 0.60 0.60 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 39.3 Open pose
T09 — T09 5 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
1209 4.849005780632088 -0.929422 -23.6948 9 13 10 0.48 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 34.5 Open pose
1207 5.522036292125615 -0.94041 -35.9841 10 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 29.4 Open pose
1206 6.018524377959602 -0.945999 -28.0195 7 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 29.3 Open pose
1208 6.128241424690152 -0.905644 -23.0788 9 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 46.7 Open pose
1205 8.031344672604394 -0.874414 -30.8205 5 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
T06 — T06 7 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
927 6.190592186557567 -0.834364 -18.4219 2 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 38.6 Open pose
926 6.862765999940556 -0.798454 -21.0282 3 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 14 protein contact clashes; high strain Δ 29.6 Open pose
929 7.139662786890231 -0.878088 -31.4505 3 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes; 15 protein contact clashes; high strain Δ 33.0 Open pose
923 7.528304497507772 -0.844355 -27.5643 3 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.6 Open pose
925 9.961473392684617 -0.853965 -29.5396 8 19 17 0.81 0.40 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
924 11.680413858552193 -0.820291 -21.5552 6 18 16 0.76 0.40 0.50 0.75 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 37.8 Open pose
928 12.210256193802767 -0.838173 -22.0462 7 18 16 0.76 0.40 0.50 0.75 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 48.5 Open pose
T15 — T15 6 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
2932 6.595529750713936 -0.862318 -31.5771 6 14 9 0.69 - - - - no geometry warning; 13 clashes; 11 protein contact clashes; very favorable intra outlier; high strain Δ 35.4 Open pose
2934 7.096800352532449 -0.792048 -18.471 7 15 13 1.00 - - - - no geometry warning; 11 clashes; 14 protein contact clashes; high strain Δ 32.4 Open pose
2931 6.369683972769396 -0.847027 -28.5541 6 13 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.7 Open pose
2936 7.975191810318751 -0.759875 -24.9403 8 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.0 Open pose
2933 8.995541155502092 -0.707341 -21.3917 6 11 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.0 Open pose
2935 11.670522812268036 -0.937716 -27.4849 10 13 12 0.92 - - - - yes excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 23.0 Open pose
T08 — T08 7 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
942 6.821120114270912 -1.0871 -25.0164 14 14 11 0.58 0.50 0.40 0.40 - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 43.6 Open pose
939 4.999747684332393 -1.18433 -30.604 9 13 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.9 Open pose
944 7.73170765426241 -1.14684 -38.5113 7 20 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.8 Open pose
938 7.820015125864169 -1.12677 -37.6442 11 15 14 0.74 0.17 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 27.4 Open pose
941 9.161822960782839 -1.17761 -32.8392 11 15 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 34.9 Open pose
943 10.370268827522315 -1.08754 -29.0441 8 14 10 0.53 0.50 0.80 0.80 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 43.4 Open pose
940 10.49695750179936 -1.16914 -39.3369 10 15 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 34.9 Open pose
T13 — T13 2 poses · report dockmulti_91311c650f2e_T13
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
974 6.929475768396844 -0.842991 -22.1206 9 16 14 0.74 0.56 0.71 0.86 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 36.7 Open pose
975 8.39177954273392 -0.981468 -32.0097 7 17 14 0.74 0.33 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.9 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

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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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