FAIRMol

TC342

ID 1037

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

SMILES: Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@@](C)(COCc1cn(CCc3ccc(O)c(O)c3)nn1)C[NH2+]2

Formula: C30H35N4O5+ | MW: 531.6330000000003

LogP: 3.7926600000000033 | TPSA: 126.47000000000001

HBA/HBD: 7/4 | RotB: 8

InChIKey: WTSSULVHHGPYHZ-SSEXGKCCSA-O

Recognized patterns

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

Bio motif

Catechol Biphenyl H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×3

Functional group

Phenol ×3 Aryl ether Ether ×2

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.772139-
DOCK_BASE_INTER_RANK-0.623182-
DOCK_BASE_INTER_RANK-0.614374-
DOCK_BASE_INTER_RANK-0.663495-
DOCK_BASE_INTER_RANK-0.575422-
DOCK_BASE_INTER_RANK-0.827558-
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_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.777590-
DOCK_FINAL_RANK2.457790-
DOCK_FINAL_RANK2.048814-
DOCK_FINAL_RANK3.256604-
DOCK_FINAL_RANK5.650594-
DOCK_FINAL_RANK2.757760-
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:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG661-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1601-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1281-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO671-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
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_SIDEraw_high-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.613044-
DOCK_MAX_CLASH_OVERLAP0.613084-
DOCK_MAX_CLASH_OVERLAP0.613062-
DOCK_MAX_CLASH_OVERLAP0.721462-
DOCK_MAX_CLASH_OVERLAP0.613067-
DOCK_MAX_CLASH_OVERLAP0.613005-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.726744-
DOCK_PRE_RANK2.384468-
DOCK_PRE_RANK1.992780-
DOCK_PRE_RANK3.198129-
DOCK_PRE_RANK5.578190-
DOCK_PRE_RANK2.713414-
DOCK_PRIMARY_POSE_ID953-
DOCK_PRIMARY_POSE_ID6989-
DOCK_PRIMARY_POSE_ID9056-
DOCK_PRIMARY_POSE_ID11097-
DOCK_PRIMARY_POSE_ID13152-
DOCK_PRIMARY_POSE_ID14444-
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_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ARG66;A:ARG71;A:ASN65;A:GLN36;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:LYS64;A:LYS69;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:PRO67;A:THR137;A:TRP25;A:TYR34-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG337;A:ASN20;A:ASP385;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO344;A:SER282;A:THR21;A:THR285;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:ARG287;A:ARG331;A:CYS375;A:FAD501;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP160;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY47;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS128;A:LYS159;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3C[NH2+]c4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCORE-25.838900-
DOCK_SCORE-16.326600-
DOCK_SCORE-9.736460-
DOCK_SCORE-10.529500-
DOCK_SCORE-19.204400-
DOCK_SCORE-20.991400-
DOCK_SCORE_INTER-30.113400-
DOCK_SCORE_INTER-24.304100-
DOCK_SCORE_INTER-23.960600-
DOCK_SCORE_INTER-25.876300-
DOCK_SCORE_INTER-22.441500-
DOCK_SCORE_INTER-32.274800-
DOCK_SCORE_INTER_KCAL-7.192465-
DOCK_SCORE_INTER_KCAL-5.804937-
DOCK_SCORE_INTER_KCAL-5.722893-
DOCK_SCORE_INTER_KCAL-6.180451-
DOCK_SCORE_INTER_KCAL-5.360063-
DOCK_SCORE_INTER_KCAL-7.708707-
DOCK_SCORE_INTER_NORM-0.772139-
DOCK_SCORE_INTER_NORM-0.623182-
DOCK_SCORE_INTER_NORM-0.614374-
DOCK_SCORE_INTER_NORM-0.663495-
DOCK_SCORE_INTER_NORM-0.575422-
DOCK_SCORE_INTER_NORM-0.827558-
DOCK_SCORE_INTRA4.274500-
DOCK_SCORE_INTRA7.977460-
DOCK_SCORE_INTRA14.224100-
DOCK_SCORE_INTRA15.346800-
DOCK_SCORE_INTRA3.237050-
DOCK_SCORE_INTRA11.283300-
DOCK_SCORE_INTRA_KCAL1.020947-
DOCK_SCORE_INTRA_KCAL1.905384-
DOCK_SCORE_INTRA_KCAL3.397369-
DOCK_SCORE_INTRA_KCAL3.665522-
DOCK_SCORE_INTRA_KCAL0.773156-
DOCK_SCORE_INTRA_KCAL2.694971-
DOCK_SCORE_INTRA_NORM0.109603-
DOCK_SCORE_INTRA_NORM0.204550-
DOCK_SCORE_INTRA_NORM0.364721-
DOCK_SCORE_INTRA_NORM0.393507-
DOCK_SCORE_INTRA_NORM0.083001-
DOCK_SCORE_INTRA_NORM0.289316-
DOCK_SCORE_KCAL-6.171518-
DOCK_SCORE_KCAL-3.899543-
DOCK_SCORE_KCAL-2.325515-
DOCK_SCORE_KCAL-2.514929-
DOCK_SCORE_KCAL-4.586894-
DOCK_SCORE_KCAL-5.013712-
DOCK_SCORE_NORM-0.662536-
DOCK_SCORE_NORM-0.418631-
DOCK_SCORE_NORM-0.249653-
DOCK_SCORE_NORM-0.269988-
DOCK_SCORE_NORM-0.492421-
DOCK_SCORE_NORM-0.538242-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_FORMULAC30H35N4O5+-
DOCK_SOURCE_FORMULAC30H35N4O5+-
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_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_LOGP3.792660-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_MW531.633000-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA126.470000-
DOCK_SOURCE_TPSA126.470000-
DOCK_SOURCE_TPSA126.470000-
DOCK_SOURCE_TPSA126.470000-
DOCK_SOURCE_TPSA126.470000-
DOCK_SOURCE_TPSA126.470000-
DOCK_STRAIN_DELTA35.186938-
DOCK_STRAIN_DELTA45.223022-
DOCK_STRAIN_DELTA37.651254-
DOCK_STRAIN_DELTA38.774531-
DOCK_STRAIN_DELTA44.839773-
DOCK_STRAIN_DELTA31.914448-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS531.2601966400899Da
FORMULAC30H35N4O5+-
HBA7-
HBD4-
LOGP3.7926600000000033-
MOL_WEIGHT531.6330000000003g/mol
QED_SCORE0.20127954178620655-
ROTATABLE_BONDS8-
TPSA126.47000000000001A^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
T14 T14 selection_import_t14 1
native pose available
 2.048813667607478 -9.73646 9 0.60 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.4577901811693255 -16.3266 15 0.83 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.7577601342615625 -20.9914 16 0.76 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.256604468418019 -10.5295 10 0.83 - Best pose
T02 T02 selection_import_t02 1
native pose available
 4.777589574511002 -25.8389 12 0.57 - Best pose
T20 T20 selection_import_t20 1
native pose available
 5.650594001336309 -19.2044 8 1.00 - Best pose
T14 — T14 1 poses · report selection_import_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
248 2.048813667607478 -0.614374 -9.73646 7 16 9 0.60 0.17 0.40 0.40 - no geometry warning; 18 clashes; 4 protein contact clashes; high raw intra; high strain Δ 37.7 Open pose
T11 — T11 1 poses · report selection_import_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
215 2.4577901811693255 -0.623182 -16.3266 6 16 15 0.83 0.40 0.40 0.75 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 45.2 Open pose
T22 — T22 1 poses · report selection_import_t22
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
206 2.7577601342615625 -0.827558 -20.9914 7 22 16 0.76 0.27 0.36 0.45 - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 31.9 Open 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
254 3.256604468418019 -0.663495 -10.5295 5 22 10 0.83 1.00 1.00 1.00 - no geometry warning; 17 clashes; 1 protein clash; high raw intra; high strain Δ 38.8 Open pose
T02 — T02 1 poses · report selection_import_t02
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
275 4.777589574511002 -0.772139 -25.8389 10 22 12 0.57 0.40 0.40 0.40 - no geometry warning; 16 clashes; 3 protein clashes; high strain Δ 35.2 Open pose
T20 — T20 1 poses · report selection_import_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
273 5.650594001336309 -0.575422 -19.2044 8 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 15 clashes; 4 protein clashes; high strain Δ 44.8 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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