FAIRMol

OHD_TC1_163

ID 2986

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

SMILES: Nc1ncnc2c1c(-c1ccc(F)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Formula: C17H17FN4O4 | MW: 360.345

LogP: 0.43109999999999987 | TPSA: 126.65

HBA/HBD: 7/4 | RotB: 3

InChIKey: DIZKGNJCAQKGSL-LSCFUAHRSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base Polyol

Functional group

Primary amine Alcohol ×3 Fluorine Ether

Ring system

Benzene Pyrimidine Tetrahydrofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.934603-
DOCK_BASE_INTER_RANK-0.898934-
DOCK_BASE_INTER_RANK-1.098890-
DOCK_BASE_INTER_RANK-0.746025-
DOCK_BASE_INTER_RANK-1.195130-
DOCK_BASE_INTER_RANK-1.245540-
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_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.821554-
DOCK_FINAL_RANK3.501663-
DOCK_FINAL_RANK0.407609-
DOCK_FINAL_RANK3.162937-
DOCK_FINAL_RANK4.498620-
DOCK_FINAL_RANK3.832278-
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:ALA3631-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
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_OVERLAP0.691825-
DOCK_MAX_CLASH_OVERLAP0.691889-
DOCK_MAX_CLASH_OVERLAP0.691925-
DOCK_MAX_CLASH_OVERLAP0.691867-
DOCK_MAX_CLASH_OVERLAP0.691836-
DOCK_MAX_CLASH_OVERLAP0.691899-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.120361-
DOCK_PRE_RANK3.779461-
DOCK_PRE_RANK0.385969-
DOCK_PRE_RANK4.459356-
DOCK_PRE_RANK3.473709-
DOCK_PRE_RANK3.786235-
DOCK_PRIMARY_POSE_ID12980-
DOCK_PRIMARY_POSE_ID13625-
DOCK_PRIMARY_POSE_ID8186-
DOCK_PRIMARY_POSE_ID4844-
DOCK_PRIMARY_POSE_ID10934-
DOCK_PRIMARY_POSE_ID14291-
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_t22-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:ILE378;A:LEU332;A:LEU377;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL381-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;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:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(-c2cn(C3CCCO3)c3ncncc23)cc1-
DOCK_SCAFFOLDc1ccc(-c2cn(C3CCCO3)c3ncncc23)cc1-
DOCK_SCAFFOLDc1ccc(-c2cn(C3CCCO3)c3ncncc23)cc1-
DOCK_SCAFFOLDc1ccc(-c2cn(C3CCCO3)c3ncncc23)cc1-
DOCK_SCAFFOLDc1ccc(-c2cn(C3CCCO3)c3ncncc23)cc1-
DOCK_SCAFFOLDc1ccc(-c2cn(C3CCCO3)c3ncncc23)cc1-
DOCK_SCORE-22.293200-
DOCK_SCORE-22.359500-
DOCK_SCORE-25.396100-
DOCK_SCORE-16.457100-
DOCK_SCORE-17.080200-
DOCK_SCORE-30.787000-
DOCK_SCORE_INTER-31.073300-
DOCK_SCORE_INTER-32.384100-
DOCK_SCORE_INTER-28.571200-
DOCK_SCORE_INTER-23.372300-
DOCK_SCORE_INTER-19.396600-
DOCK_SCORE_INTER-24.299700-
DOCK_SCORE_INTER_KCAL-5.582380-
DOCK_SCORE_INTER_KCAL-7.421733-
DOCK_SCORE_INTER_KCAL-4.632800-
DOCK_SCORE_INTER_KCAL-6.824117-
DOCK_SCORE_INTER_KCAL-5.803886-
DOCK_SCORE_INTER_KCAL-7.734813-
DOCK_SCORE_INTER_NORM-1.098890-
DOCK_SCORE_INTER_NORM-0.898934-
DOCK_SCORE_INTER_NORM-1.195130-
DOCK_SCORE_INTER_NORM-0.934603-
DOCK_SCORE_INTER_NORM-0.746025-
DOCK_SCORE_INTER_NORM-1.245540-
DOCK_SCORE_INTRA2.316500-
DOCK_SCORE_INTRA7.842610-
DOCK_SCORE_INTRA6.278040-
DOCK_SCORE_INTRA0.612641-
DOCK_SCORE_INTRA5.671720-
DOCK_SCORE_INTRA1.597100-
DOCK_SCORE_INTRA_KCAL1.354668-
DOCK_SCORE_INTRA_KCAL0.146327-
DOCK_SCORE_INTRA_KCAL0.553287-
DOCK_SCORE_INTRA_KCAL1.499485-
DOCK_SCORE_INTRA_KCAL0.381461-
DOCK_SCORE_INTRA_KCAL1.873176-
DOCK_SCORE_INTRA_NORM0.241463-
DOCK_SCORE_INTRA_NORM0.023563-
DOCK_SCORE_INTRA_NORM0.301639-
DOCK_SCORE_INTRA_NORM0.061427-
DOCK_SCORE_INTRA_NORM0.089096-
DOCK_SCORE_INTRA_NORM0.218143-
DOCK_SCORE_KCAL-5.324642-
DOCK_SCORE_KCAL-4.079537-
DOCK_SCORE_KCAL-5.340477-
DOCK_SCORE_KCAL-3.930713-
DOCK_SCORE_KCAL-6.065757-
DOCK_SCORE_KCAL-7.353352-
DOCK_SCORE_NORM-1.184120-
DOCK_SCORE_NORM-0.859981-
DOCK_SCORE_NORM-0.656929-
DOCK_SCORE_NORM-0.857430-
DOCK_SCORE_NORM-0.976773-
DOCK_SCORE_NORM-0.632965-
DOCK_SCORE_RESTR0.005513-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.400129-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000212-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.015390-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H17FN4O4-
DOCK_SOURCE_FORMULAC17H17FN4O4-
DOCK_SOURCE_FORMULAC17H17FN4O4-
DOCK_SOURCE_FORMULAC17H17FN4O4-
DOCK_SOURCE_FORMULAC17H17FN4O4-
DOCK_SOURCE_FORMULAC17H17FN4O4-
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_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_LOGP0.431100-
DOCK_SOURCE_LOGP0.431100-
DOCK_SOURCE_LOGP0.431100-
DOCK_SOURCE_LOGP0.431100-
DOCK_SOURCE_LOGP0.431100-
DOCK_SOURCE_LOGP0.431100-
DOCK_SOURCE_MW360.345000-
DOCK_SOURCE_MW360.345000-
DOCK_SOURCE_MW360.345000-
DOCK_SOURCE_MW360.345000-
DOCK_SOURCE_MW360.345000-
DOCK_SOURCE_MW360.345000-
DOCK_SOURCE_NAMEOHD_TC1_163-
DOCK_SOURCE_NAMEOHD_TC1_163-
DOCK_SOURCE_NAMEOHD_TC1_163-
DOCK_SOURCE_NAMEOHD_TC1_163-
DOCK_SOURCE_NAMEOHD_TC1_163-
DOCK_SOURCE_NAMEOHD_TC1_163-
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_TPSA126.650000-
DOCK_SOURCE_TPSA126.650000-
DOCK_SOURCE_TPSA126.650000-
DOCK_SOURCE_TPSA126.650000-
DOCK_SOURCE_TPSA126.650000-
DOCK_SOURCE_TPSA126.650000-
DOCK_STRAIN_DELTA22.159383-
DOCK_STRAIN_DELTA29.168768-
DOCK_STRAIN_DELTA36.137211-
DOCK_STRAIN_DELTA26.890637-
DOCK_STRAIN_DELTA30.979433-
DOCK_STRAIN_DELTA17.356266-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT21-
DOCK_TARGETT22-
DOCK_TARGETT13-
DOCK_TARGETT20-
DOCK_TARGETT17-
EXACT_MASS360.12338324399997Da
FORMULAC17H17FN4O4-
HBA7-
HBD4-
LOGP0.43109999999999987-
MOL_WEIGHT360.345g/mol
QED_SCORE0.533417289481685-
ROTATABLE_BONDS3-
TPSA126.65A^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
 0.40760895894692417 -30.787 15 0.79 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.162937204913388 -16.4571 11 0.79 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.501662973413642 -22.3595 6 0.50 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.8215544756929307 -25.3961 10 0.48 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.832278149410912 -22.2932 15 0.79 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.498619991474386 -17.0802 7 0.88 - 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
103 0.40760895894692417 -1.24554 -30.787 8 16 15 0.79 0.50 0.60 0.60 - no geometry warning; 8 clashes; 4 protein contact clashes; 1 severe cofactor-context clash 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
67 3.162937204913388 -0.934603 -16.4571 9 15 11 0.79 0.42 0.56 0.75 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.0 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
91 3.501662973413642 -0.898934 -22.3595 6 16 6 0.50 0.00 0.00 0.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.2 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
53 3.8215544756929307 -1.19513 -25.3961 16 19 10 0.48 0.33 0.36 0.36 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 26.9 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
56 3.832278149410912 -1.09889 -22.2932 10 17 15 0.79 0.56 0.71 0.71 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.1 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
101 4.498619991474386 -0.746025 -17.0802 7 8 7 0.88 0.50 1.00 1.00 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 29.2 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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