FAIRMol

Z166606608

ID 2876

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

SMILES: O=C1CCC(=O)N1c1cc(Cc2[nH+]nc(O)c3ccccc23)ccc1F

Formula: C19H15FN3O3+ | MW: 352.345

LogP: 2.1377999999999995 | TPSA: 84.64000000000001

HBA/HBD: 4/1 | RotB: 3

InChIKey: YQSZNYLPVBOGPO-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

N-Methyl amide ×4 H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Phenol Tertiary amine Lactam ×2 Fluorine Imide

Ring system

Benzene ×2 Pyridazine Cinnoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.962387-
DOCK_BASE_INTER_RANK-1.314910-
DOCK_BASE_INTER_RANK-1.274850-
DOCK_BASE_INTER_RANK-0.874752-
DOCK_BASE_INTER_RANK-1.270000-
DOCK_BASE_INTER_RANK-1.167040-
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_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.666080-
DOCK_FINAL_RANK2.700904-
DOCK_FINAL_RANK1.868498-
DOCK_FINAL_RANK4.402193-
DOCK_FINAL_RANK0.842253-
DOCK_FINAL_RANK4.975839-
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:ALA1111-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
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_OVERLAP0.633147-
DOCK_MAX_CLASH_OVERLAP0.633169-
DOCK_MAX_CLASH_OVERLAP0.633127-
DOCK_MAX_CLASH_OVERLAP0.633191-
DOCK_MAX_CLASH_OVERLAP0.633101-
DOCK_MAX_CLASH_OVERLAP0.633182-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.658308-
DOCK_PRE_RANK0.805277-
DOCK_PRE_RANK4.940782-
DOCK_PRE_RANK1.823377-
DOCK_PRE_RANK4.350935-
DOCK_PRE_RANK2.632634-
DOCK_PRIMARY_POSE_ID9177-
DOCK_PRIMARY_POSE_ID8488-
DOCK_PRIMARY_POSE_ID14598-
DOCK_PRIMARY_POSE_ID5120-
DOCK_PRIMARY_POSE_ID4403-
DOCK_PRIMARY_POSE_ID7134-
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_t14-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:PHE383;A:PRO338;A:TYR370;A:VAL336-
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:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA48;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;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_SCAFFOLDO=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1-
DOCK_SCAFFOLDO=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1-
DOCK_SCAFFOLDO=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1-
DOCK_SCAFFOLDO=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1-
DOCK_SCAFFOLDO=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1-
DOCK_SCAFFOLDO=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1-
DOCK_SCORE-20.971900-
DOCK_SCORE-30.933600-
DOCK_SCORE-33.497400-
DOCK_SCORE-30.338300-
DOCK_SCORE-21.200100-
DOCK_SCORE-27.863000-
DOCK_SCORE_INTER-25.022100-
DOCK_SCORE_INTER-30.343000-
DOCK_SCORE_INTER-34.187600-
DOCK_SCORE_INTER-33.146200-
DOCK_SCORE_INTER-33.020000-
DOCK_SCORE_INTER-22.743600-
DOCK_SCORE_INTER_KCAL-8.165572-
DOCK_SCORE_INTER_KCAL-7.886695-
DOCK_SCORE_INTER_KCAL-5.432218-
DOCK_SCORE_INTER_KCAL-7.247304-
DOCK_SCORE_INTER_KCAL-7.916837-
DOCK_SCORE_INTER_KCAL-5.976428-
DOCK_SCORE_INTER_NORM-0.874752-
DOCK_SCORE_INTER_NORM-1.167040-
DOCK_SCORE_INTER_NORM-1.274850-
DOCK_SCORE_INTER_NORM-0.962387-
DOCK_SCORE_INTER_NORM-1.270000-
DOCK_SCORE_INTER_NORM-1.314910-
DOCK_SCORE_INTRA4.050120-
DOCK_SCORE_INTRA1.543450-
DOCK_SCORE_INTRA2.807830-
DOCK_SCORE_INTRA0.690182-
DOCK_SCORE_INTRA2.086430-
DOCK_SCORE_INTRA2.480020-
DOCK_SCORE_INTRA_KCAL0.164847-
DOCK_SCORE_INTRA_KCAL0.592343-
DOCK_SCORE_INTRA_KCAL0.498335-
DOCK_SCORE_INTRA_KCAL0.368647-
DOCK_SCORE_INTRA_KCAL0.670639-
DOCK_SCORE_INTRA_KCAL0.967355-
DOCK_SCORE_INTRA_NORM0.107993-
DOCK_SCORE_INTRA_NORM0.059363-
DOCK_SCORE_INTRA_NORM0.095385-
DOCK_SCORE_INTRA_NORM0.155774-
DOCK_SCORE_INTRA_NORM0.026545-
DOCK_SCORE_INTRA_NORM0.080247-
DOCK_SCORE_KCAL-8.000720-
DOCK_SCORE_KCAL-7.246182-
DOCK_SCORE_KCAL-5.009054-
DOCK_SCORE_KCAL-7.388367-
DOCK_SCORE_KCAL-5.063559-
DOCK_SCORE_KCAL-6.654966-
DOCK_SCORE_NORM-1.189750-
DOCK_SCORE_NORM-1.288360-
DOCK_SCORE_NORM-0.806613-
DOCK_SCORE_NORM-0.815389-
DOCK_SCORE_NORM-1.071650-
DOCK_SCORE_NORM-1.166860-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000058-
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_NORM0.000002-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H15FN3O3+-
DOCK_SOURCE_FORMULAC19H15FN3O3+-
DOCK_SOURCE_FORMULAC19H15FN3O3+-
DOCK_SOURCE_FORMULAC19H15FN3O3+-
DOCK_SOURCE_FORMULAC19H15FN3O3+-
DOCK_SOURCE_FORMULAC19H15FN3O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.137800-
DOCK_SOURCE_LOGP2.137800-
DOCK_SOURCE_LOGP2.137800-
DOCK_SOURCE_LOGP2.137800-
DOCK_SOURCE_LOGP2.137800-
DOCK_SOURCE_LOGP2.137800-
DOCK_SOURCE_MW352.345000-
DOCK_SOURCE_MW352.345000-
DOCK_SOURCE_MW352.345000-
DOCK_SOURCE_MW352.345000-
DOCK_SOURCE_MW352.345000-
DOCK_SOURCE_MW352.345000-
DOCK_SOURCE_NAMEZ166606608-
DOCK_SOURCE_NAMEZ166606608-
DOCK_SOURCE_NAMEZ166606608-
DOCK_SOURCE_NAMEZ166606608-
DOCK_SOURCE_NAMEZ166606608-
DOCK_SOURCE_NAMEZ166606608-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA84.640000-
DOCK_SOURCE_TPSA84.640000-
DOCK_SOURCE_TPSA84.640000-
DOCK_SOURCE_TPSA84.640000-
DOCK_SOURCE_TPSA84.640000-
DOCK_SOURCE_TPSA84.640000-
DOCK_STRAIN_DELTA25.753341-
DOCK_STRAIN_DELTA35.386995-
DOCK_STRAIN_DELTA30.989679-
DOCK_STRAIN_DELTA32.317139-
DOCK_STRAIN_DELTA26.733678-
DOCK_STRAIN_DELTA27.865104-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
DOCK_TARGETT08-
DOCK_TARGETT22-
DOCK_TARGETT11-
DOCK_TARGETT07-
DOCK_TARGETT13-
EXACT_MASS352.10919598009Da
FORMULAC19H15FN3O3+-
HBA4-
HBD1-
LOGP2.1377999999999995-
MOL_WEIGHT352.345g/mol
QED_SCORE0.7320871311348282-
ROTATABLE_BONDS3-
TPSA84.64000000000001A^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
T08 T08 selection_import_t08 1
native pose available
 0.8422530037345952 -33.4974 7 0.37 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.868498018507095 -30.9336 11 0.58 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.6660800097087356 -27.863 11 0.52 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.700903563559829 -20.9719 14 0.78 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.4021925869688685 -30.3383 14 0.74 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.9758387834642095 -21.2001 6 0.40 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
379 0.8422530037345952 -1.31491 -33.4974 7 9 7 0.37 0.33 0.60 0.60 - no geometry warning; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.9 Open 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
340 1.868498018507095 -1.27 -30.9336 7 13 11 0.58 0.50 0.40 0.40 - no geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 32.3 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
360 2.6660800097087356 -1.16704 -27.863 7 18 11 0.52 0.27 0.27 0.27 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.8 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
360 2.700903563559829 -0.962387 -20.9719 4 17 14 0.78 0.60 0.60 0.75 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.0 Open pose
T13 — T13 1 poses · report selection_import_t13
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
358 4.4021925869688685 -1.27485 -30.3383 9 17 14 0.74 0.33 0.43 0.57 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 35.4 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
369 4.9758387834642095 -0.874752 -21.2001 5 10 6 0.40 0.17 0.20 0.20 - no geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 26.7 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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