FAIRMol

Z1546616194

ID 1548

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

SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O

Formula: C9H14N5O4P | MW: 287.216

LogP: -0.05120000000000047 | TPSA: 136.38

HBA/HBD: 6/3 | RotB: 5

InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×3 Ionizable base

Functional group

Primary amine Phosphate Phosphonate ×2 Ether

Ring system

Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.426930-
DOCK_BASE_INTER_RANK-1.476770-
DOCK_BASE_INTER_RANK-1.607820-
DOCK_BASE_INTER_RANK-1.414030-
DOCK_BASE_INTER_RANK-1.188060-
DOCK_BASE_INTER_RANK-1.642900-
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_COUNT6.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK-0.227549-
DOCK_FINAL_RANK0.171509-
DOCK_FINAL_RANK-0.689138-
DOCK_FINAL_RANK3.028398-
DOCK_FINAL_RANK2.611804-
DOCK_FINAL_RANK3.911677-
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:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR441-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.739155-
DOCK_MAX_CLASH_OVERLAP0.739104-
DOCK_MAX_CLASH_OVERLAP0.739242-
DOCK_MAX_CLASH_OVERLAP0.739118-
DOCK_MAX_CLASH_OVERLAP0.739207-
DOCK_MAX_CLASH_OVERLAP0.739147-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK-0.295754-
DOCK_PRE_RANK0.100241-
DOCK_PRE_RANK-0.744210-
DOCK_PRE_RANK2.962029-
DOCK_PRE_RANK2.559400-
DOCK_PRE_RANK3.853293-
DOCK_PRIMARY_POSE_ID2660-
DOCK_PRIMARY_POSE_ID3334-
DOCK_PRIMARY_POSE_ID4690-
DOCK_PRIMARY_POSE_ID8080-
DOCK_PRIMARY_POSE_ID11484-
DOCK_PRIMARY_POSE_ID14889-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LEU263;A:NAP301;A:PHE97;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:FAD501;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU334;A:MET333;A:PHE198;A:SER200-
DOCK_RESIDUE_CONTACTSA:ALA24;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ncc2nc[nH]c2n1-
DOCK_SCAFFOLDc1ncc2nc[nH]c2n1-
DOCK_SCAFFOLDc1ncc2nc[nH]c2n1-
DOCK_SCAFFOLDc1ncc2nc[nH]c2n1-
DOCK_SCAFFOLDc1ncc2nc[nH]c2n1-
DOCK_SCAFFOLDc1ncc2nc[nH]c2n1-
DOCK_SCORE-23.524600-
DOCK_SCORE-27.988700-
DOCK_SCORE-29.440900-
DOCK_SCORE-28.067900-
DOCK_SCORE-23.737000-
DOCK_SCORE-33.330900-
DOCK_SCORE_INTER-27.111700-
DOCK_SCORE_INTER-28.058700-
DOCK_SCORE_INTER-30.548600-
DOCK_SCORE_INTER-26.866600-
DOCK_SCORE_INTER-22.573200-
DOCK_SCORE_INTER-31.215100-
DOCK_SCORE_INTER_KCAL-6.475521-
DOCK_SCORE_INTER_KCAL-6.701708-
DOCK_SCORE_INTER_KCAL-7.296411-
DOCK_SCORE_INTER_KCAL-6.416980-
DOCK_SCORE_INTER_KCAL-5.391519-
DOCK_SCORE_INTER_KCAL-7.455602-
DOCK_SCORE_INTER_NORM-1.426930-
DOCK_SCORE_INTER_NORM-1.476770-
DOCK_SCORE_INTER_NORM-1.607820-
DOCK_SCORE_INTER_NORM-1.414030-
DOCK_SCORE_INTER_NORM-1.188060-
DOCK_SCORE_INTER_NORM-1.642900-
DOCK_SCORE_INTRA3.587110-
DOCK_SCORE_INTRA0.070012-
DOCK_SCORE_INTRA1.107690-
DOCK_SCORE_INTRA-1.201340-
DOCK_SCORE_INTRA-1.163770-
DOCK_SCORE_INTRA-2.115840-
DOCK_SCORE_INTRA_KCAL0.856767-
DOCK_SCORE_INTRA_KCAL0.016722-
DOCK_SCORE_INTRA_KCAL0.264567-
DOCK_SCORE_INTRA_KCAL-0.286935-
DOCK_SCORE_INTRA_KCAL-0.277962-
DOCK_SCORE_INTRA_KCAL-0.505360-
DOCK_SCORE_INTRA_NORM0.188795-
DOCK_SCORE_INTRA_NORM0.003685-
DOCK_SCORE_INTRA_NORM0.058299-
DOCK_SCORE_INTRA_NORM-0.063228-
DOCK_SCORE_INTRA_NORM-0.061251-
DOCK_SCORE_INTRA_NORM-0.111360-
DOCK_SCORE_KCAL-5.618757-
DOCK_SCORE_KCAL-6.684989-
DOCK_SCORE_KCAL-7.031841-
DOCK_SCORE_KCAL-6.703906-
DOCK_SCORE_KCAL-5.669488-
DOCK_SCORE_KCAL-7.960952-
DOCK_SCORE_NORM-1.238130-
DOCK_SCORE_NORM-1.473090-
DOCK_SCORE_NORM-1.549520-
DOCK_SCORE_NORM-1.477260-
DOCK_SCORE_NORM-1.249310-
DOCK_SCORE_NORM-1.754260-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC9H14N5O4P-
DOCK_SOURCE_FORMULAC9H14N5O4P-
DOCK_SOURCE_FORMULAC9H14N5O4P-
DOCK_SOURCE_FORMULAC9H14N5O4P-
DOCK_SOURCE_FORMULAC9H14N5O4P-
DOCK_SOURCE_FORMULAC9H14N5O4P-
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_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_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP-0.051200-
DOCK_SOURCE_LOGP-0.051200-
DOCK_SOURCE_LOGP-0.051200-
DOCK_SOURCE_LOGP-0.051200-
DOCK_SOURCE_LOGP-0.051200-
DOCK_SOURCE_LOGP-0.051200-
DOCK_SOURCE_MW287.216000-
DOCK_SOURCE_MW287.216000-
DOCK_SOURCE_MW287.216000-
DOCK_SOURCE_MW287.216000-
DOCK_SOURCE_MW287.216000-
DOCK_SOURCE_MW287.216000-
DOCK_SOURCE_NAMEZ1546616194-
DOCK_SOURCE_NAMEZ1546616194-
DOCK_SOURCE_NAMEZ1546616194-
DOCK_SOURCE_NAMEZ1546616194-
DOCK_SOURCE_NAMEZ1546616194-
DOCK_SOURCE_NAMEZ1546616194-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA136.380000-
DOCK_SOURCE_TPSA136.380000-
DOCK_SOURCE_TPSA136.380000-
DOCK_SOURCE_TPSA136.380000-
DOCK_SOURCE_TPSA136.380000-
DOCK_SOURCE_TPSA136.380000-
DOCK_STRAIN_DELTA43.063561-
DOCK_STRAIN_DELTA44.362741-
DOCK_STRAIN_DELTA37.203330-
DOCK_STRAIN_DELTA42.274223-
DOCK_STRAIN_DELTA35.939351-
DOCK_STRAIN_DELTA38.733069-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT22-
EXACT_MASS287.07834055800004Da
FORMULAC9H14N5O4P-
HBA6-
HBD3-
LOGP-0.05120000000000047-
MOL_WEIGHT287.216g/mol
QED_SCORE0.6508142768259144-
ROTATABLE_BONDS5-
TPSA136.38A^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
 -0.6891375840801766 -29.4409 12 0.63 - Best pose
T04 T04 selection_import_t04 1
native pose available
 -0.2275490505661526 -23.5246 10 0.53 - Best pose
T05 T05 selection_import_t05 1
native pose available
 0.17150852762289925 -27.9887 10 0.59 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.6118042954235654 -23.737 3 0.25 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.0283982778986456 -28.0679 16 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.911677237867414 -33.3309 11 0.52 - 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
627 -0.6891375840801766 -1.60782 -29.4409 6 13 12 0.63 0.50 0.40 0.60 - no geometry warning; 4 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.2 Open pose
T04 — T04 1 poses · report selection_import_t04
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
627 -0.2275490505661526 -1.42693 -23.5246 9 10 10 0.53 0.33 0.20 0.40 - no geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 43.1 Open pose
T05 — T05 1 poses · report selection_import_t05
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
624 0.17150852762289925 -1.47677 -27.9887 11 13 10 0.59 0.43 0.50 0.60 - no geometry warning; 5 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 44.4 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
641 2.6118042954235654 -1.18806 -23.737 8 11 3 0.25 0.00 0.00 1.00 - no geometry warning; 4 clashes; 2 protein clashes; high strain Δ 35.9 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
628 3.0283982778986456 -1.41403 -28.0679 10 17 16 1.00 0.58 0.60 0.70 - no geometry warning; 3 clashes; 2 protein clashes; high strain Δ 42.3 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
651 3.911677237867414 -1.6429 -33.3309 11 15 11 0.52 0.40 0.36 0.36 - no geometry warning; 3 clashes; 4 protein clashes; high strain Δ 38.7 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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