FAIRMol

KB_HAT_112

ID 265

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

SMILES: COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4ncc(Cl)c5[nH]ncc45)[C@H](O)C3)c2n1

Formula: C22H26ClN8O3+ | MW: 485.9560000000003

LogP: -0.07639999999999753 | TPSA: 138.66

HBA/HBD: 8/3 | RotB: 7

InChIKey: YFRNKYZPROVDGE-MAUKXSAKSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N ×7 H-bond acceptor O ×2 H-bond donor ×3 P-gp efflux flag

Functional group

Alcohol Tertiary amine Chlorine Aryl ether Ether

Ring system

Pyridine ×2 Pyrazole Pyrazine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.864138-
DOCK_BASE_INTER_RANK-0.802718-
DOCK_BASE_INTER_RANK-0.784325-
DOCK_BASE_INTER_RANK-0.689012-
DOCK_BASE_INTER_RANK-0.762765-
DOCK_BASE_INTER_RANK-1.019470-
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_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT27.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.750508-
DOCK_FINAL_RANK1.622121-
DOCK_FINAL_RANK4.293758-
DOCK_FINAL_RANK5.298055-
DOCK_FINAL_RANK4.153045-
DOCK_FINAL_RANK4.593964-
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:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.652250-
DOCK_MAX_CLASH_OVERLAP0.652259-
DOCK_MAX_CLASH_OVERLAP0.652222-
DOCK_MAX_CLASH_OVERLAP0.652834-
DOCK_MAX_CLASH_OVERLAP0.652766-
DOCK_MAX_CLASH_OVERLAP0.652244-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.699789-
DOCK_PRE_RANK1.576889-
DOCK_PRE_RANK4.240010-
DOCK_PRE_RANK5.232701-
DOCK_PRE_RANK4.106897-
DOCK_PRE_RANK4.546304-
DOCK_PRIMARY_POSE_ID128-
DOCK_PRIMARY_POSE_ID1473-
DOCK_PRIMARY_POSE_ID8946-
DOCK_PRIMARY_POSE_ID13009-
DOCK_PRIMARY_POSE_ID13645-
DOCK_PRIMARY_POSE_ID14314-
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_t03-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:HIS461;A:LEU399;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1cnc2cccnc2n1CCN1CCC([NH2+]Cc2nccc3[nH]ncc23)CC1-
DOCK_SCAFFOLDO=c1cnc2cccnc2n1CCN1CCC([NH2+]Cc2nccc3[nH]ncc23)CC1-
DOCK_SCAFFOLDO=c1cnc2cccnc2n1CC[NH+]1CCC(NCc2nccc3[nH]ncc23)CC1-
DOCK_SCAFFOLDO=c1cnc2cccnc2n1CC[NH+]1CCC(NCc2nccc3[nH]ncc23)CC1-
DOCK_SCAFFOLDO=c1cnc2cccnc2n1CC[NH+]1CCC(NCc2nccc3[nH]ncc23)CC1-
DOCK_SCAFFOLDO=c1cnc2cccnc2n1CC[NH+]1CCC(NCc2nccc3[nH]ncc23)CC1-
DOCK_SCORE-28.522200-
DOCK_SCORE-20.432100-
DOCK_SCORE-20.605200-
DOCK_SCORE-17.219300-
DOCK_SCORE-23.100000-
DOCK_SCORE-32.386100-
DOCK_SCORE_INTER-29.380700-
DOCK_SCORE_INTER-27.292400-
DOCK_SCORE_INTER-26.667100-
DOCK_SCORE_INTER-23.426400-
DOCK_SCORE_INTER-25.934000-
DOCK_SCORE_INTER-34.662100-
DOCK_SCORE_INTER_KCAL-7.017463-
DOCK_SCORE_INTER_KCAL-6.518681-
DOCK_SCORE_INTER_KCAL-6.369330-
DOCK_SCORE_INTER_KCAL-5.595302-
DOCK_SCORE_INTER_KCAL-6.194232-
DOCK_SCORE_INTER_KCAL-8.278904-
DOCK_SCORE_INTER_NORM-0.864138-
DOCK_SCORE_INTER_NORM-0.802718-
DOCK_SCORE_INTER_NORM-0.784325-
DOCK_SCORE_INTER_NORM-0.689012-
DOCK_SCORE_INTER_NORM-0.762765-
DOCK_SCORE_INTER_NORM-1.019470-
DOCK_SCORE_INTRA0.858530-
DOCK_SCORE_INTRA6.860330-
DOCK_SCORE_INTRA6.061900-
DOCK_SCORE_INTRA6.199040-
DOCK_SCORE_INTRA2.833980-
DOCK_SCORE_INTRA2.276040-
DOCK_SCORE_INTRA_KCAL0.205056-
DOCK_SCORE_INTRA_KCAL1.638562-
DOCK_SCORE_INTRA_KCAL1.447861-
DOCK_SCORE_INTRA_KCAL1.480616-
DOCK_SCORE_INTRA_KCAL0.676885-
DOCK_SCORE_INTRA_KCAL0.543623-
DOCK_SCORE_INTRA_NORM0.025251-
DOCK_SCORE_INTRA_NORM0.201774-
DOCK_SCORE_INTRA_NORM0.178291-
DOCK_SCORE_INTRA_NORM0.182325-
DOCK_SCORE_INTRA_NORM0.083352-
DOCK_SCORE_INTRA_NORM0.066942-
DOCK_SCORE_KCAL-6.812413-
DOCK_SCORE_KCAL-4.880125-
DOCK_SCORE_KCAL-4.921470-
DOCK_SCORE_KCAL-4.112761-
DOCK_SCORE_KCAL-5.517343-
DOCK_SCORE_KCAL-7.735290-
DOCK_SCORE_NORM-0.838887-
DOCK_SCORE_NORM-0.600944-
DOCK_SCORE_NORM-0.606034-
DOCK_SCORE_NORM-0.506451-
DOCK_SCORE_NORM-0.679412-
DOCK_SCORE_NORM-0.952531-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.008027-
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_NORM0.000236-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H26ClN8O3+-
DOCK_SOURCE_FORMULAC22H26ClN8O3+-
DOCK_SOURCE_FORMULAC22H26ClN8O3+-
DOCK_SOURCE_FORMULAC22H26ClN8O3+-
DOCK_SOURCE_FORMULAC22H26ClN8O3+-
DOCK_SOURCE_FORMULAC22H26ClN8O3+-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_LOGP-0.076400-
DOCK_SOURCE_LOGP-0.076400-
DOCK_SOURCE_LOGP-0.467300-
DOCK_SOURCE_LOGP-0.467300-
DOCK_SOURCE_LOGP-0.467300-
DOCK_SOURCE_LOGP-0.467300-
DOCK_SOURCE_MW485.956000-
DOCK_SOURCE_MW485.956000-
DOCK_SOURCE_MW485.956000-
DOCK_SOURCE_MW485.956000-
DOCK_SOURCE_MW485.956000-
DOCK_SOURCE_MW485.956000-
DOCK_SOURCE_NAMEKB_HAT_112-
DOCK_SOURCE_NAMEKB_HAT_112-
DOCK_SOURCE_NAMEKB_HAT_112-
DOCK_SOURCE_NAMEKB_HAT_112-
DOCK_SOURCE_NAMEKB_HAT_112-
DOCK_SOURCE_NAMEKB_HAT_112-
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_TPSA138.660000-
DOCK_SOURCE_TPSA138.660000-
DOCK_SOURCE_TPSA135.280000-
DOCK_SOURCE_TPSA135.280000-
DOCK_SOURCE_TPSA135.280000-
DOCK_SOURCE_TPSA135.280000-
DOCK_STRAIN_DELTA35.125263-
DOCK_STRAIN_DELTA32.374597-
DOCK_STRAIN_DELTA36.579703-
DOCK_STRAIN_DELTA41.834190-
DOCK_STRAIN_DELTA32.845391-
DOCK_STRAIN_DELTA33.612343-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT14-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS485.18109079209006Da
FORMULAC22H26ClN8O3+-
HBA8-
HBD3-
LOGP-0.07639999999999753-
MOL_WEIGHT485.9560000000003g/mol
QED_SCORE0.330266438502313-
ROTATABLE_BONDS7-
TPSA138.66A^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
T03 T03 selection_import_t03 1
native pose available
 1.6221210217379594 -20.4321 15 0.75 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.7505082341560974 -28.5222 17 0.81 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.153044674428568 -23.1 14 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.293758451486025 -20.6052 10 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.593964288158693 -32.3861 19 0.90 - Best pose
T20 T20 selection_import_t20 1
native pose available
 5.298055146730686 -17.2193 6 0.75 - Best pose
T03 — T03 1 poses · report selection_import_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
118 1.6221210217379594 -0.802718 -20.4321 3 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 32.4 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
128 1.7505082341560974 -0.864138 -28.5222 5 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 35.1 Open pose
T21 — T21 1 poses · report selection_import_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
87 4.153044674428568 -0.762765 -23.1 9 17 14 1.00 0.42 0.56 0.62 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 32.8 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
138 4.293758451486025 -0.784325 -20.6052 8 13 10 0.67 0.17 0.40 0.40 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 36.6 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
76 4.593964288158693 -1.01947 -32.3861 11 27 19 0.90 0.33 0.45 0.55 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 33.6 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
130 5.298055146730686 -0.689012 -17.2193 9 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein clashes; high strain Δ 41.8 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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