FAIRMol

NMT-TY0645

ID 2221

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Nc1nc(NS(=O)(=O)c2ccc([N+](=O)O)cc2)nc(N)c1NS(=O)(=O)c1ccc([N+](=O)O)cc1

Formula: C16H16N8O8S2+2 | MW: 512.4860000000002

LogP: 0.8418000000000001 | TPSA: 250.77999999999997

HBA/HBD: 10/6 | RotB: 8

InChIKey: VVYFCNSOVPHVGC-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere ×2 H-bond acceptor N ×2 H-bond acceptor O ×6 H-bond donor ×6 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide ×2

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.696138-
DOCK_BASE_INTER_RANK-0.763427-
DOCK_BASE_INTER_RANK-0.921957-
DOCK_BASE_INTER_RANK-0.663334-
DOCK_BASE_INTER_RANK-0.737645-
DOCK_BASE_INTER_RANK-0.824993-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK2.938617-
DOCK_FINAL_RANK5.655842-
DOCK_FINAL_RANK2.816920-
DOCK_FINAL_RANK3.560241-
DOCK_FINAL_RANK4.266449-
DOCK_FINAL_RANK2.659109-
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:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2311-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLN4391-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.611540-
DOCK_MAX_CLASH_OVERLAP0.639331-
DOCK_MAX_CLASH_OVERLAP0.657681-
DOCK_MAX_CLASH_OVERLAP0.680029-
DOCK_MAX_CLASH_OVERLAP0.630366-
DOCK_MAX_CLASH_OVERLAP0.638068-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK5.366053-
DOCK_PRE_RANK2.709896-
DOCK_PRE_RANK3.315144-
DOCK_PRE_RANK4.033620-
DOCK_PRE_RANK2.563879-
DOCK_PRE_RANK2.407544-
DOCK_PRIMARY_POSE_ID10562-
DOCK_PRIMARY_POSE_ID12477-
DOCK_PRIMARY_POSE_ID6354-
DOCK_PRIMARY_POSE_ID2989-
DOCK_PRIMARY_POSE_ID5712-
DOCK_PRIMARY_POSE_ID11195-
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_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t05-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ASP231;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS428;A:ILE226;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362;A:VAL381-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR117;A:THR74;A:TYR49-
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)(Nc1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=c1ncc(NS(=O)(=O)c2ccccc2)c[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccccc1-
DOCK_SCORE-26.209400-
DOCK_SCORE-29.303800-
DOCK_SCORE-20.992300-
DOCK_SCORE-25.380900-
DOCK_SCORE-24.116300-
DOCK_SCORE-14.476300-
DOCK_SCORE_INTER-28.049800-
DOCK_SCORE_INTER-23.668700-
DOCK_SCORE_INTER-25.079900-
DOCK_SCORE_INTER-22.553300-
DOCK_SCORE_INTER-25.956500-
DOCK_SCORE_INTER-31.346500-
DOCK_SCORE_INTER_KCAL-5.653174-
DOCK_SCORE_INTER_KCAL-6.699583-
DOCK_SCORE_INTER_KCAL-5.386765-
DOCK_SCORE_INTER_KCAL-7.486986-
DOCK_SCORE_INTER_KCAL-6.199606-
DOCK_SCORE_INTER_KCAL-5.990234-
DOCK_SCORE_INTER_NORM-0.921957-
DOCK_SCORE_INTER_NORM-0.763427-
DOCK_SCORE_INTER_NORM-0.737645-
DOCK_SCORE_INTER_NORM-0.824993-
DOCK_SCORE_INTER_NORM-0.663334-
DOCK_SCORE_INTER_NORM-0.696138-
DOCK_SCORE_INTRA1.561070-
DOCK_SCORE_INTRA-1.253990-
DOCK_SCORE_INTRA-0.252856-
DOCK_SCORE_INTRA0.963674-
DOCK_SCORE_INTRA9.192390-
DOCK_SCORE_INTRA5.965650-
DOCK_SCORE_INTRA_KCAL-0.299510-
DOCK_SCORE_INTRA_KCAL1.424872-
DOCK_SCORE_INTRA_KCAL2.195566-
DOCK_SCORE_INTRA_KCAL0.230170-
DOCK_SCORE_INTRA_KCAL-0.060394-
DOCK_SCORE_INTRA_KCAL0.372855-
DOCK_SCORE_INTRA_NORM-0.036882-
DOCK_SCORE_INTRA_NORM0.028343-
DOCK_SCORE_INTRA_NORM0.270365-
DOCK_SCORE_INTRA_NORM0.175460-
DOCK_SCORE_INTRA_NORM-0.007437-
DOCK_SCORE_INTRA_NORM0.045914-
DOCK_SCORE_KCAL-6.999095-
DOCK_SCORE_KCAL-6.260010-
DOCK_SCORE_KCAL-5.760082-
DOCK_SCORE_KCAL-3.457606-
DOCK_SCORE_KCAL-5.013927-
DOCK_SCORE_KCAL-6.062126-
DOCK_SCORE_NORM-0.709302-
DOCK_SCORE_NORM-0.746496-
DOCK_SCORE_NORM-0.770864-
DOCK_SCORE_NORM-0.617420-
DOCK_SCORE_NORM-0.861875-
DOCK_SCORE_NORM-0.425773-
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_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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H16N8O8S2+2-
DOCK_SOURCE_FORMULAC16H16N8O8S2+2-
DOCK_SOURCE_FORMULAC16H16N8O8S2+2-
DOCK_SOURCE_FORMULAC16H16N8O8S2+2-
DOCK_SOURCE_FORMULAC16H16N8O8S2+2-
DOCK_SOURCE_FORMULAC16H16N8O8S2+2-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.841800-
DOCK_SOURCE_LOGP0.841800-
DOCK_SOURCE_LOGP0.841800-
DOCK_SOURCE_LOGP0.841800-
DOCK_SOURCE_LOGP0.263700-
DOCK_SOURCE_LOGP0.841800-
DOCK_SOURCE_MW512.486000-
DOCK_SOURCE_MW512.486000-
DOCK_SOURCE_MW512.486000-
DOCK_SOURCE_MW512.486000-
DOCK_SOURCE_MW512.486000-
DOCK_SOURCE_MW512.486000-
DOCK_SOURCE_NAMENMT-TY0645-
DOCK_SOURCE_NAMENMT-TY0645-
DOCK_SOURCE_NAMENMT-TY0645-
DOCK_SOURCE_NAMENMT-TY0645-
DOCK_SOURCE_NAMENMT-TY0645-
DOCK_SOURCE_NAMENMT-TY0645-
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_TPSA250.780000-
DOCK_SOURCE_TPSA250.780000-
DOCK_SOURCE_TPSA254.010000-
DOCK_SOURCE_TPSA250.780000-
DOCK_SOURCE_TPSA250.780000-
DOCK_SOURCE_TPSA250.780000-
DOCK_STRAIN_DELTA110.539150-
DOCK_STRAIN_DELTA103.448651-
DOCK_STRAIN_DELTA110.021818-
DOCK_STRAIN_DELTA102.006562-
DOCK_STRAIN_DELTA123.416057-
DOCK_STRAIN_DELTA107.753401-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT17-
DOCK_TARGETT16-
DOCK_TARGETT05-
DOCK_TARGETT19-
EXACT_MASS512.0521543121799Da
FORMULAC16H16N8O8S2+2-
HBA10-
HBD6-
LOGP0.8418000000000001-
MOL_WEIGHT512.4860000000002g/mol
QED_SCORE0.22961443082662533-
ROTATABLE_BONDS8-
TPSA250.77999999999997A^2

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
T17 T17 selection_import_t17 1
native pose available
 2.6591088902554145 -20.9923 7 0.58 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.8169198974226206 -26.2094 14 0.67 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.9386173620887566 -29.3038 14 0.82 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.5602412451860346 -25.3809 8 0.30 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.2664490731645195 -24.1163 7 0.58 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.655842000188189 -14.4763 15 0.88 - Best pose
T17 — T17 1 poses · report selection_import_t17
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
352 2.6591088902554145 -0.663334 -20.9923 12 20 7 0.58 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 110.0 Open pose
T09 — T09 1 poses · report selection_import_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
294 2.8169198974226206 -0.763427 -26.2094 9 19 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 110.5 Open pose
T05 — T05 1 poses · report selection_import_t05
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
279 2.9386173620887566 -0.824993 -29.3038 8 17 14 0.82 0.29 0.33 0.40 - no geometry warning; 16 clashes; 1 protein clash; 7 cofactor-context clashes; high strain Δ 102.0 Open pose
T19 — T19 1 poses · report selection_import_t19
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
276 3.5602412451860346 -0.921957 -25.3809 11 22 8 0.30 0.25 0.40 0.50 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 107.8 Open pose
T16 — T16 1 poses · report selection_import_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
397 4.2664490731645195 -0.737645 -24.1163 16 16 7 0.58 - - - - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 103.4 Open pose
T10 — T10 1 poses · report selection_import_t10
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
258 5.655842000188189 -0.696138 -14.4763 16 16 15 0.88 0.69 0.82 0.82 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 123.4 Open pose
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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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