FAIRMol

KB_HAT_8

ID 157

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

SMILES: O=c1ccc2ccc(F)c3c2n1C[C@H]3C[N@H+]1CC[N@@H+](C[C@H](O)c2cc3c(cn2)OCS3)CC1

Formula: C24H27FN4O3S+2 | MW: 470.57000000000033

LogP: -0.40819999999999834 | TPSA: 73.23

HBA/HBD: 5/3 | RotB: 5

InChIKey: SNTLNXLEMNIQBQ-APWZRJJASA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Alcohol Fluorine Aryl ether Sulfide Ether

Ring system

Benzene Pyridine ×2 Quinoline Piperazine Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.946846-
DOCK_BASE_INTER_RANK-1.006170-
DOCK_BASE_INTER_RANK-0.836386-
DOCK_BASE_INTER_RANK-0.776292-
DOCK_BASE_INTER_RANK-0.782021-
DOCK_BASE_INTER_RANK-0.720410-
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_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.278763-
DOCK_FINAL_RANK0.896846-
DOCK_FINAL_RANK4.520502-
DOCK_FINAL_RANK4.087350-
DOCK_FINAL_RANK3.991060-
DOCK_FINAL_RANK2.583327-
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:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_MAX_CLASH_OVERLAP0.656917-
DOCK_MAX_CLASH_OVERLAP0.656531-
DOCK_MAX_CLASH_OVERLAP0.656542-
DOCK_MAX_CLASH_OVERLAP0.656461-
DOCK_MAX_CLASH_OVERLAP0.657015-
DOCK_MAX_CLASH_OVERLAP0.656873-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.224260-
DOCK_PRE_RANK0.860753-
DOCK_PRE_RANK4.413171-
DOCK_PRE_RANK4.016971-
DOCK_PRE_RANK3.925542-
DOCK_PRE_RANK2.538485-
DOCK_PRIMARY_POSE_ID113-
DOCK_PRIMARY_POSE_ID4157-
DOCK_PRIMARY_POSE_ID7522-
DOCK_PRIMARY_POSE_ID8930-
DOCK_PRIMARY_POSE_ID9577-
DOCK_PRIMARY_POSE_ID11608-
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_t01-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS216;B:MET70;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCORE-30.142400-
DOCK_SCORE-31.986100-
DOCK_SCORE-22.236400-
DOCK_SCORE-23.470900-
DOCK_SCORE-23.512800-
DOCK_SCORE-23.184300-
DOCK_SCORE_INTER-31.245900-
DOCK_SCORE_INTER-33.203700-
DOCK_SCORE_INTER-27.600800-
DOCK_SCORE_INTER-25.617600-
DOCK_SCORE_INTER-25.806700-
DOCK_SCORE_INTER-23.773500-
DOCK_SCORE_INTER_KCAL-7.462958-
DOCK_SCORE_INTER_KCAL-7.930571-
DOCK_SCORE_INTER_KCAL-6.592341-
DOCK_SCORE_INTER_KCAL-6.118661-
DOCK_SCORE_INTER_KCAL-6.163827-
DOCK_SCORE_INTER_KCAL-5.678205-
DOCK_SCORE_INTER_NORM-0.946846-
DOCK_SCORE_INTER_NORM-1.006170-
DOCK_SCORE_INTER_NORM-0.836386-
DOCK_SCORE_INTER_NORM-0.776292-
DOCK_SCORE_INTER_NORM-0.782021-
DOCK_SCORE_INTER_NORM-0.720410-
DOCK_SCORE_INTRA1.103480-
DOCK_SCORE_INTRA1.217590-
DOCK_SCORE_INTRA5.364360-
DOCK_SCORE_INTRA2.146750-
DOCK_SCORE_INTRA2.293930-
DOCK_SCORE_INTRA0.589205-
DOCK_SCORE_INTRA_KCAL0.263562-
DOCK_SCORE_INTRA_KCAL0.290817-
DOCK_SCORE_INTRA_KCAL1.281256-
DOCK_SCORE_INTRA_KCAL0.512743-
DOCK_SCORE_INTRA_KCAL0.547896-
DOCK_SCORE_INTRA_KCAL0.140729-
DOCK_SCORE_INTRA_NORM0.033439-
DOCK_SCORE_INTRA_NORM0.036897-
DOCK_SCORE_INTRA_NORM0.162556-
DOCK_SCORE_INTRA_NORM0.065053-
DOCK_SCORE_INTRA_NORM0.069513-
DOCK_SCORE_INTRA_NORM0.017855-
DOCK_SCORE_KCAL-7.199392-
DOCK_SCORE_KCAL-7.639752-
DOCK_SCORE_KCAL-5.311075-
DOCK_SCORE_KCAL-5.605931-
DOCK_SCORE_KCAL-5.615938-
DOCK_SCORE_KCAL-5.537477-
DOCK_SCORE_NORM-0.913407-
DOCK_SCORE_NORM-0.969275-
DOCK_SCORE_NORM-0.673830-
DOCK_SCORE_NORM-0.711239-
DOCK_SCORE_NORM-0.712508-
DOCK_SCORE_NORM-0.702555-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_STRAIN_DELTA36.936445-
DOCK_STRAIN_DELTA27.348880-
DOCK_STRAIN_DELTA58.574888-
DOCK_STRAIN_DELTA43.987884-
DOCK_STRAIN_DELTA41.905289-
DOCK_STRAIN_DELTA32.172892-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS470.17769278418Da
FORMULAC24H27FN4O3S+2-
HBA5-
HBD3-
LOGP-0.40819999999999834-
MOL_WEIGHT470.57000000000033g/mol
QED_SCORE0.47316624370118915-
ROTATABLE_BONDS5-
TPSA73.23A^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
T07 T07 selection_import_t07 1
native pose available
 0.8968455091820249 -31.9861 14 0.74 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.2787634175823281 -30.1424 15 0.71 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.5833270075649684 -23.1843 9 0.69 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.9910595760413226 -23.5128 9 0.69 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.087349949128517 -23.4709 7 0.47 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.520502492898979 -22.2364 14 0.88 - Best pose
T07 — T07 1 poses · report selection_import_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
94 0.8968455091820249 -1.00617 -31.9861 3 16 14 0.74 0.00 0.00 0.20 - no geometry warning; 12 clashes; 3 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 27.3 Open pose
T01 — T01 1 poses · report selection_import_t01
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
113 1.2787634175823281 -0.946846 -30.1424 6 16 15 0.71 0.00 0.00 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; 2 cofactor-context clashes; high strain Δ 36.9 Open pose
T18 — T18 1 poses · report selection_import_t18
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
87 2.5833270075649684 -0.72041 -23.1843 6 14 9 0.69 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.2 Open pose
T15 — T15 1 poses · report selection_import_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
91 3.9910595760413226 -0.782021 -23.5128 8 14 9 0.69 - - - - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 41.9 Open 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
122 4.087349949128517 -0.776292 -23.4709 4 11 7 0.47 0.17 0.20 0.20 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 44.0 Open pose
T12 — T12 1 poses · report selection_import_t12
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
70 4.520502492898979 -0.836386 -22.2364 11 18 14 0.88 0.33 0.40 0.50 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 58.6 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…