FAIRMol

Z19055763

ID 2249

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

SMILES: O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F

Formula: C23H14F2N4O2S | MW: 448.45400000000006

LogP: 5.006200000000002 | TPSA: 73.81

HBA/HBD: 6/- | RotB: 5

InChIKey: HTLOASBYCXEVBP-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O ×2 Gatekeeper aromatic ×3

Functional group

Fluorine ×2 Sulfide

Ring system

Benzene ×3 Pyrimidine Oxadiazole 1,3,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.937897-
DOCK_BASE_INTER_RANK-0.758968-
DOCK_BASE_INTER_RANK-0.878858-
DOCK_BASE_INTER_RANK-0.729910-
DOCK_BASE_INTER_RANK-1.081530-
DOCK_BASE_INTER_RANK-0.609916-
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_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK3.269347-
DOCK_FINAL_RANK3.996859-
DOCK_FINAL_RANK4.035286-
DOCK_FINAL_RANK1.964000-
DOCK_FINAL_RANK2.685951-
DOCK_FINAL_RANK1.564388-
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:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR451-
DOCK_IFP::A:TYR171-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.614704-
DOCK_MAX_CLASH_OVERLAP0.614558-
DOCK_MAX_CLASH_OVERLAP0.614620-
DOCK_MAX_CLASH_OVERLAP0.614551-
DOCK_MAX_CLASH_OVERLAP0.614628-
DOCK_MAX_CLASH_OVERLAP0.614509-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.246287-
DOCK_PRE_RANK3.979841-
DOCK_PRE_RANK4.019711-
DOCK_PRE_RANK1.943123-
DOCK_PRE_RANK2.659621-
DOCK_PRE_RANK1.546920-
DOCK_PRIMARY_POSE_ID3076-
DOCK_PRIMARY_POSE_ID6471-
DOCK_PRIMARY_POSE_ID7837-
DOCK_PRIMARY_POSE_ID9990-
DOCK_PRIMARY_POSE_ID12566-
DOCK_PRIMARY_POSE_ID13294-
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_t05-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP44;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR45;A:TYR17;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397-
DOCK_SCAFFOLDO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1-
DOCK_SCORE-27.133700-
DOCK_SCORE-20.249000-
DOCK_SCORE-23.011900-
DOCK_SCORE-18.910900-
DOCK_SCORE-29.404600-
DOCK_SCORE-11.094300-
DOCK_SCORE_INTER-30.012700-
DOCK_SCORE_INTER-24.287000-
DOCK_SCORE_INTER-28.123400-
DOCK_SCORE_INTER-23.357100-
DOCK_SCORE_INTER-34.609000-
DOCK_SCORE_INTER-19.517300-
DOCK_SCORE_INTER_KCAL-7.168413-
DOCK_SCORE_INTER_KCAL-5.800853-
DOCK_SCORE_INTER_KCAL-6.717162-
DOCK_SCORE_INTER_KCAL-5.578750-
DOCK_SCORE_INTER_KCAL-8.266221-
DOCK_SCORE_INTER_KCAL-4.661629-
DOCK_SCORE_INTER_NORM-0.937897-
DOCK_SCORE_INTER_NORM-0.758968-
DOCK_SCORE_INTER_NORM-0.878858-
DOCK_SCORE_INTER_NORM-0.729910-
DOCK_SCORE_INTER_NORM-1.081530-
DOCK_SCORE_INTER_NORM-0.609916-
DOCK_SCORE_INTRA2.879040-
DOCK_SCORE_INTRA4.038010-
DOCK_SCORE_INTRA5.111570-
DOCK_SCORE_INTRA4.446270-
DOCK_SCORE_INTRA5.204440-
DOCK_SCORE_INTRA8.423030-
DOCK_SCORE_INTRA_KCAL0.687647-
DOCK_SCORE_INTRA_KCAL0.964463-
DOCK_SCORE_INTRA_KCAL1.220878-
DOCK_SCORE_INTRA_KCAL1.061974-
DOCK_SCORE_INTRA_KCAL1.243060-
DOCK_SCORE_INTRA_KCAL2.011807-
DOCK_SCORE_INTRA_NORM0.089970-
DOCK_SCORE_INTRA_NORM0.126188-
DOCK_SCORE_INTRA_NORM0.159737-
DOCK_SCORE_INTRA_NORM0.138946-
DOCK_SCORE_INTRA_NORM0.162639-
DOCK_SCORE_INTRA_NORM0.263220-
DOCK_SCORE_KCAL-6.480776-
DOCK_SCORE_KCAL-4.836393-
DOCK_SCORE_KCAL-5.496300-
DOCK_SCORE_KCAL-4.516793-
DOCK_SCORE_KCAL-7.023171-
DOCK_SCORE_KCAL-2.649829-
DOCK_SCORE_NORM-0.847927-
DOCK_SCORE_NORM-0.632781-
DOCK_SCORE_NORM-0.719121-
DOCK_SCORE_NORM-0.590964-
DOCK_SCORE_NORM-0.918893-
DOCK_SCORE_NORM-0.346696-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H14F2N4O2S-
DOCK_SOURCE_FORMULAC23H14F2N4O2S-
DOCK_SOURCE_FORMULAC23H14F2N4O2S-
DOCK_SOURCE_FORMULAC23H14F2N4O2S-
DOCK_SOURCE_FORMULAC23H14F2N4O2S-
DOCK_SOURCE_FORMULAC23H14F2N4O2S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP5.006200-
DOCK_SOURCE_LOGP5.006200-
DOCK_SOURCE_LOGP5.006200-
DOCK_SOURCE_LOGP5.006200-
DOCK_SOURCE_LOGP5.006200-
DOCK_SOURCE_LOGP5.006200-
DOCK_SOURCE_MW448.454000-
DOCK_SOURCE_MW448.454000-
DOCK_SOURCE_MW448.454000-
DOCK_SOURCE_MW448.454000-
DOCK_SOURCE_MW448.454000-
DOCK_SOURCE_MW448.454000-
DOCK_SOURCE_NAMEZ19055763-
DOCK_SOURCE_NAMEZ19055763-
DOCK_SOURCE_NAMEZ19055763-
DOCK_SOURCE_NAMEZ19055763-
DOCK_SOURCE_NAMEZ19055763-
DOCK_SOURCE_NAMEZ19055763-
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_TPSA73.810000-
DOCK_SOURCE_TPSA73.810000-
DOCK_SOURCE_TPSA73.810000-
DOCK_SOURCE_TPSA73.810000-
DOCK_SOURCE_TPSA73.810000-
DOCK_SOURCE_TPSA73.810000-
DOCK_STRAIN_DELTA18.518555-
DOCK_STRAIN_DELTA13.118938-
DOCK_STRAIN_DELTA11.608952-
DOCK_STRAIN_DELTA16.707994-
DOCK_STRAIN_DELTA21.005231-
DOCK_STRAIN_DELTA13.568227-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS448.08055312799996Da
FORMULAC23H14F2N4O2S-
HBA6-
HBD0-
LOGP5.006200000000002-
MOL_WEIGHT448.45400000000006g/mol
QED_SCORE0.27812035447814726-
ROTATABLE_BONDS5-
TPSA73.81A^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
T20 T20 selection_import_t20 1
native pose available
 1.564387502411695 -11.0943 7 0.88 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.9639995336783045 -18.9109 11 0.85 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.685951253251457 -29.4046 9 0.33 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.2693473499193866 -27.1337 11 0.65 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.9968588503283504 -20.249 11 0.65 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.035286440563289 -23.0119 13 0.81 - Best 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
415 1.564387502411695 -0.609916 -11.0943 3 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 4 protein contact clashes Open pose
T15 — T15 1 poses · report selection_import_t15
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
504 1.9639995336783045 -0.72991 -18.9109 5 15 11 0.85 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open 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
365 2.685951253251457 -1.08153 -29.4046 5 22 9 0.33 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.0 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
366 3.2693473499193866 -0.937897 -27.1337 3 12 11 0.65 0.29 0.33 0.40 - no geometry warning; 13 clashes; 2 protein clashes; 2 cofactor-context clashes Open pose
T10 — T10 1 poses · report selection_import_t10
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
375 3.9968588503283504 -0.758968 -20.249 7 15 11 0.65 0.31 0.27 0.27 - no geometry warning; 15 clashes; 2 protein clashes 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
385 4.035286440563289 -0.878858 -23.0119 8 16 13 0.81 0.42 0.30 0.40 - no geometry warning; 14 clashes; 2 protein clashes 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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