FAIRMol

NMT-TY0411

ID 478

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (18)
2D structure

SMILES: Nc1cccc(S(=O)(=O)Nc2c(N)nc(=S)[nH]c2O)c1

Formula: C10H11N5O3S2 | MW: 313.36400000000003

LogP: 0.80999 | TPSA: 147.11999999999998

HBA/HBD: 7/5 | RotB: 3

InChIKey: QQKKAHSLDMFAOB-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 ×5 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Phenol Sulfonamide

Ring system

Benzene Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.396560-
DOCK_BASE_INTER_RANK-1.218410-
DOCK_BASE_INTER_RANK-1.221060-
DOCK_BASE_INTER_RANK-1.420690-
DOCK_BASE_INTER_RANK-1.616680-
DOCK_BASE_INTER_RANK-0.968003-
DOCK_BASE_INTER_RANK-1.124930-
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_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.054129-
DOCK_FINAL_RANK2.868571-
DOCK_FINAL_RANK1.801587-
DOCK_FINAL_RANK2.513902-
DOCK_FINAL_RANK3.728659-
DOCK_FINAL_RANK4.125793-
DOCK_FINAL_RANK3.449710-
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:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1791-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
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:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
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_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_MAX_CLASH_OVERLAP0.608941-
DOCK_MAX_CLASH_OVERLAP0.607341-
DOCK_MAX_CLASH_OVERLAP0.608899-
DOCK_MAX_CLASH_OVERLAP0.609009-
DOCK_MAX_CLASH_OVERLAP0.608942-
DOCK_MAX_CLASH_OVERLAP0.609917-
DOCK_MAX_CLASH_OVERLAP0.608855-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.488249-
DOCK_PRE_RANK2.531863-
DOCK_PRE_RANK1.233711-
DOCK_PRE_RANK1.906634-
DOCK_PRE_RANK3.154243-
DOCK_PRE_RANK3.338870-
DOCK_PRE_RANK2.730157-
DOCK_PRIMARY_POSE_ID5522-
DOCK_PRIMARY_POSE_ID9325-
DOCK_PRIMARY_POSE_ID16302-
DOCK_PRIMARY_POSE_ID33673-
DOCK_PRIMARY_POSE_ID37608-
DOCK_PRIMARY_POSE_ID48585-
DOCK_PRIMARY_POSE_ID51181-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU179;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:THR180;A:TRP47;A:TYR178;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY214;B:GLY215;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_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(=S)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(=S)[nH]c1)c1ccccc1-
DOCK_SCORE-27.450700-
DOCK_SCORE-24.719600-
DOCK_SCORE-23.823800-
DOCK_SCORE-28.448500-
DOCK_SCORE-32.563100-
DOCK_SCORE-19.931600-
DOCK_SCORE-21.700100-
DOCK_SCORE_INTER-27.931200-
DOCK_SCORE_INTER-24.368100-
DOCK_SCORE_INTER-24.421200-
DOCK_SCORE_INTER-28.413800-
DOCK_SCORE_INTER-32.333500-
DOCK_SCORE_INTER-19.360100-
DOCK_SCORE_INTER-22.498600-
DOCK_SCORE_INTER_KCAL-6.671255-
DOCK_SCORE_INTER_KCAL-5.820223-
DOCK_SCORE_INTER_KCAL-5.832906-
DOCK_SCORE_INTER_KCAL-6.786522-
DOCK_SCORE_INTER_KCAL-7.722727-
DOCK_SCORE_INTER_KCAL-4.624082-
DOCK_SCORE_INTER_KCAL-5.373701-
DOCK_SCORE_INTER_NORM-1.396560-
DOCK_SCORE_INTER_NORM-1.218410-
DOCK_SCORE_INTER_NORM-1.221060-
DOCK_SCORE_INTER_NORM-1.420690-
DOCK_SCORE_INTER_NORM-1.616680-
DOCK_SCORE_INTER_NORM-0.968003-
DOCK_SCORE_INTER_NORM-1.124930-
DOCK_SCORE_INTRA0.480556-
DOCK_SCORE_INTRA-0.351436-
DOCK_SCORE_INTRA0.597361-
DOCK_SCORE_INTRA-0.034749-
DOCK_SCORE_INTRA-0.229534-
DOCK_SCORE_INTRA-0.571520-
DOCK_SCORE_INTRA0.798529-
DOCK_SCORE_INTRA_KCAL0.114779-
DOCK_SCORE_INTRA_KCAL-0.083939-
DOCK_SCORE_INTRA_KCAL0.142677-
DOCK_SCORE_INTRA_KCAL-0.008300-
DOCK_SCORE_INTRA_KCAL-0.054823-
DOCK_SCORE_INTRA_KCAL-0.136505-
DOCK_SCORE_INTRA_KCAL0.190725-
DOCK_SCORE_INTRA_NORM0.024028-
DOCK_SCORE_INTRA_NORM-0.017572-
DOCK_SCORE_INTRA_NORM0.029868-
DOCK_SCORE_INTRA_NORM-0.001737-
DOCK_SCORE_INTRA_NORM-0.011477-
DOCK_SCORE_INTRA_NORM-0.028576-
DOCK_SCORE_INTRA_NORM0.039926-
DOCK_SCORE_KCAL-6.556490-
DOCK_SCORE_KCAL-5.904178-
DOCK_SCORE_KCAL-5.690219-
DOCK_SCORE_KCAL-6.794810-
DOCK_SCORE_KCAL-7.777566-
DOCK_SCORE_KCAL-4.760583-
DOCK_SCORE_KCAL-5.182982-
DOCK_SCORE_NORM-1.372530-
DOCK_SCORE_NORM-1.235980-
DOCK_SCORE_NORM-1.191190-
DOCK_SCORE_NORM-1.422430-
DOCK_SCORE_NORM-1.628150-
DOCK_SCORE_NORM-0.996579-
DOCK_SCORE_NORM-1.085000-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_FORMULAC10H11N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP0.809990-
DOCK_SOURCE_LOGP0.397690-
DOCK_SOURCE_LOGP0.809990-
DOCK_SOURCE_LOGP0.809990-
DOCK_SOURCE_LOGP0.809990-
DOCK_SOURCE_LOGP0.397690-
DOCK_SOURCE_LOGP0.809990-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_MW313.364000-
DOCK_SOURCE_NAMENMT-TY0411-
DOCK_SOURCE_NAMENMT-TY0411-
DOCK_SOURCE_NAMENMT-TY0411-
DOCK_SOURCE_NAMENMT-TY0411-
DOCK_SOURCE_NAMENMT-TY0411-
DOCK_SOURCE_NAMENMT-TY0411-
DOCK_SOURCE_NAMENMT-TY0411-
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_RINGS2.000000-
DOCK_SOURCE_TPSA147.120000-
DOCK_SOURCE_TPSA146.860000-
DOCK_SOURCE_TPSA147.120000-
DOCK_SOURCE_TPSA147.120000-
DOCK_SOURCE_TPSA147.120000-
DOCK_SOURCE_TPSA146.860000-
DOCK_SOURCE_TPSA147.120000-
DOCK_STRAIN_DELTA21.431331-
DOCK_STRAIN_DELTA17.611799-
DOCK_STRAIN_DELTA21.464610-
DOCK_STRAIN_DELTA22.121130-
DOCK_STRAIN_DELTA21.573599-
DOCK_STRAIN_DELTA25.115383-
DOCK_STRAIN_DELTA23.992552-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS313.030331212Da
FORMULAC10H11N5O3S2-
HBA7-
HBD5-
LOGP0.80999-
MOL_WEIGHT313.36400000000003g/mol
QED_SCORE0.41579021926156884-
ROTATABLE_BONDS3-
TPSA147.11999999999998A^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
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 1.8015874941263035 -23.8238 18 0.86 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 2.5139021948811577 -28.4485 10 0.77 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 4
native pose available
 2.868570517146959 -24.7196 16 0.76 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 1
native pose available
 3.0541287092040164 -27.4507 9 0.45 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 4
native pose available
 3.4497104562140786 -21.7001 14 1.00 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 1
native pose available
 3.7286585480073686 -32.5631 7 0.58 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 2
native pose available
 4.125792971760725 -19.9316 6 0.75 - Best 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
1105 1.8015874941263035 -1.22106 -23.8238 6 18 18 0.86 0.29 0.33 0.33 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 21.5 Open pose
1104 2.8381851261886735 -1.20093 -22.9423 10 16 16 0.76 0.57 0.67 0.67 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 21.1 Open pose
T15 — T15 4 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
2831 2.5139021948811577 -1.42069 -28.4485 11 14 10 0.77 - - - - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 22.1 Open pose
2833 2.7791407295584194 -1.17948 -23.9444 8 15 10 0.77 - - - - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 24.1 Open pose
2832 3.1395205386738922 -1.07893 -21.965 7 16 10 0.77 - - - - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 28.9 Open pose
2834 3.4036078106990635 -1.42934 -28.6624 13 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 26.3 Open pose
T06 — T06 4 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
746 2.868570517146959 -1.21841 -24.7196 10 16 16 0.76 0.40 0.50 1.00 - no geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 17.6 Open pose
747 3.956035189097958 -1.23041 -24.2745 10 16 16 0.76 0.40 0.50 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 20.8 Open pose
745 4.523362317522636 -1.22705 -23.2376 12 18 16 0.76 0.60 0.50 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.9 Open pose
748 4.809200614036901 -1.21732 -23.7106 7 18 16 0.76 0.40 0.25 0.75 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.7 Open pose
T03 — T03 1 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
2204 3.0541287092040164 -1.39656 -27.4507 9 15 9 0.45 0.29 0.20 0.20 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 21.4 Open pose
T21 — T21 4 poses · report dockmulti_91311c650f2e_T21
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
1325 3.4497104562140786 -1.12493 -21.7001 13 16 14 1.00 0.58 0.78 0.88 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 24.0 Open pose
1322 4.371389475374939 -1.15147 -24.1277 10 17 14 1.00 0.25 0.33 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 24.4 Open pose
1324 5.169339532707856 -1.18436 -24.0621 11 15 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.1 Open pose
1323 6.177057243412305 -1.09512 -22.0049 7 13 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 21.6 Open pose
T16 — T16 1 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
2967 3.7286585480073686 -1.61668 -32.5631 12 16 7 0.58 - - - - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 21.6 Open pose
T20 — T20 2 poses · report dockmulti_91311c650f2e_T20
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
1620 4.125792971760725 -0.968003 -19.9316 3 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 25.1 Open pose
1619 4.047711587760167 -0.846947 -17.2118 5 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 24.7 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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