FAIRMol

OHD_TC1_161

ID 1397

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

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

Formula: C17H17ClN4O4 | MW: 376.80000000000007

LogP: 0.9453999999999996 | TPSA: 126.65

HBA/HBD: 7/4 | RotB: 3

InChIKey: KTFHCMFKCRSHAI-LSCFUAHRSA-N

Recognized patterns

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

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 Chlorine Ether

Ring system

Benzene Pyrimidine Tetrahydrofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.208080-
DOCK_BASE_INTER_RANK-0.794640-
DOCK_BASE_INTER_RANK-1.086040-
DOCK_BASE_INTER_RANK-1.308480-
DOCK_BASE_INTER_RANK-1.229230-
DOCK_BASE_INTER_RANK-0.960993-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK5.016464-
DOCK_FINAL_RANK4.051914-
DOCK_FINAL_RANK4.364750-
DOCK_FINAL_RANK3.354868-
DOCK_FINAL_RANK1.992549-
DOCK_FINAL_RANK3.720942-
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:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
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:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
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_IFP::C:ALA3381-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.690622-
DOCK_MAX_CLASH_OVERLAP0.690651-
DOCK_MAX_CLASH_OVERLAP0.690607-
DOCK_MAX_CLASH_OVERLAP0.690666-
DOCK_MAX_CLASH_OVERLAP0.690674-
DOCK_MAX_CLASH_OVERLAP0.690642-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.966499-
DOCK_PRE_RANK3.309909-
DOCK_PRE_RANK3.690959-
DOCK_PRE_RANK4.985353-
DOCK_PRE_RANK4.026273-
DOCK_PRE_RANK4.340916-
DOCK_PRIMARY_POSE_ID12979-
DOCK_PRIMARY_POSE_ID13624-
DOCK_PRIMARY_POSE_ID12264-
DOCK_PRIMARY_POSE_ID14290-
DOCK_PRIMARY_POSE_ID8184-
DOCK_PRIMARY_POSE_ID1453-
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_t13-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER162;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR180;A:TRP47;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU21;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:THR45;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:HIS138;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-28.342600-
DOCK_SCORE-32.166900-
DOCK_SCORE-19.939200-
DOCK_SCORE-29.277600-
DOCK_SCORE-21.836100-
DOCK_SCORE-27.079100-
DOCK_SCORE_INTER-31.960100-
DOCK_SCORE_INTER-28.237100-
DOCK_SCORE_INTER-31.410100-
DOCK_SCORE_INTER-34.020600-
DOCK_SCORE_INTER-20.660600-
DOCK_SCORE_INTER-24.985800-
DOCK_SCORE_INTER_KCAL-7.502177-
DOCK_SCORE_INTER_KCAL-4.934702-
DOCK_SCORE_INTER_KCAL-6.744318-
DOCK_SCORE_INTER_KCAL-7.633542-
DOCK_SCORE_INTER_KCAL-8.125684-
DOCK_SCORE_INTER_KCAL-5.967758-
DOCK_SCORE_INTER_NORM-0.794640-
DOCK_SCORE_INTER_NORM-1.086040-
DOCK_SCORE_INTER_NORM-1.208080-
DOCK_SCORE_INTER_NORM-0.960993-
DOCK_SCORE_INTER_NORM-1.229230-
DOCK_SCORE_INTER_NORM-1.308480-
DOCK_SCORE_INTRA2.682510-
DOCK_SCORE_INTRA0.720526-
DOCK_SCORE_INTRA3.149720-
DOCK_SCORE_INTRA1.158040-
DOCK_SCORE_INTRA3.067490-
DOCK_SCORE_INTRA1.853690-
DOCK_SCORE_INTRA_KCAL0.442746-
DOCK_SCORE_INTRA_KCAL0.172095-
DOCK_SCORE_INTRA_KCAL0.752298-
DOCK_SCORE_INTRA_KCAL0.640707-
DOCK_SCORE_INTRA_KCAL0.276593-
DOCK_SCORE_INTRA_KCAL0.732658-
DOCK_SCORE_INTRA_NORM0.044540-
DOCK_SCORE_INTRA_NORM0.117981-
DOCK_SCORE_INTRA_NORM0.027713-
DOCK_SCORE_INTRA_NORM0.071296-
DOCK_SCORE_INTRA_NORM0.103173-
DOCK_SCORE_INTRA_NORM0.121143-
DOCK_SCORE_KCAL-6.992838-
DOCK_SCORE_KCAL-4.762398-
DOCK_SCORE_KCAL-6.467735-
DOCK_SCORE_KCAL-6.769517-
DOCK_SCORE_KCAL-7.682935-
DOCK_SCORE_KCAL-5.215465-
DOCK_SCORE_NORM-1.237190-
DOCK_SCORE_NORM-1.126060-
DOCK_SCORE_NORM-0.839850-
DOCK_SCORE_NORM-1.041500-
DOCK_SCORE_NORM-0.766891-
DOCK_SCORE_NORM-1.090100-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000949-
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_NORM0.000037-
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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H17ClN4O4-
DOCK_SOURCE_FORMULAC17H17ClN4O4-
DOCK_SOURCE_FORMULAC17H17ClN4O4-
DOCK_SOURCE_FORMULAC17H17ClN4O4-
DOCK_SOURCE_FORMULAC17H17ClN4O4-
DOCK_SOURCE_FORMULAC17H17ClN4O4-
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_LOGP0.945400-
DOCK_SOURCE_LOGP0.945400-
DOCK_SOURCE_LOGP0.945400-
DOCK_SOURCE_LOGP0.945400-
DOCK_SOURCE_LOGP0.945400-
DOCK_SOURCE_LOGP0.945400-
DOCK_SOURCE_MW376.800000-
DOCK_SOURCE_MW376.800000-
DOCK_SOURCE_MW376.800000-
DOCK_SOURCE_MW376.800000-
DOCK_SOURCE_MW376.800000-
DOCK_SOURCE_MW376.800000-
DOCK_SOURCE_NAMEOHD_TC1_161-
DOCK_SOURCE_NAMEOHD_TC1_161-
DOCK_SOURCE_NAMEOHD_TC1_161-
DOCK_SOURCE_NAMEOHD_TC1_161-
DOCK_SOURCE_NAMEOHD_TC1_161-
DOCK_SOURCE_NAMEOHD_TC1_161-
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_DELTA19.128702-
DOCK_STRAIN_DELTA20.500369-
DOCK_STRAIN_DELTA24.276708-
DOCK_STRAIN_DELTA23.537759-
DOCK_STRAIN_DELTA20.801080-
DOCK_STRAIN_DELTA32.233578-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT13-
DOCK_TARGETT22-
DOCK_TARGETT20-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS376.093832704Da
FORMULAC17H17ClN4O4-
HBA7-
HBD4-
LOGP0.9453999999999996-
MOL_WEIGHT376.80000000000007g/mol
QED_SCORE0.5355212542145696-
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
T19 T19 selection_import_t19 1
native pose available
 1.992548884312731 -32.1669 7 0.26 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.3548680929980264 -27.0791 12 0.60 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.7209418269626306 -21.8361 12 0.86 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.05191409116451 -28.3426 15 0.79 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.364750326690326 -19.9392 8 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.016463742920565 -29.2776 11 0.52 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
63 1.992548884312731 -1.30848 -32.1669 13 15 7 0.26 0.08 0.40 0.25 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 20.8 Open 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
98 3.3548680929980264 -1.08604 -27.0791 7 16 12 0.60 0.14 0.20 0.20 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.2 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
66 3.7209418269626306 -0.960993 -21.8361 15 16 12 0.86 0.67 0.78 0.75 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 23.5 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
54 4.05191409116451 -1.20808 -28.3426 12 16 15 0.79 0.56 0.71 0.71 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 20.5 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
100 4.364750326690326 -0.79464 -19.9392 7 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 8 clashes; 3 protein clashes 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
52 5.016463742920565 -1.22923 -29.2776 16 21 11 0.52 0.33 0.36 0.36 - no geometry warning; 8 clashes; 4 protein clashes; moderate strain Δ 24.3 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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