FAIRMol

Z19352754

ID 2219

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

SMILES: COc1ccc(C)cc1-n1nnnc1SCn1nnc2ccccc2c1=O

Formula: C17H15N7O2S | MW: 381.4210000000001

LogP: 1.8340199999999995 | TPSA: 100.61000000000001

HBA/HBD: 8/- | RotB: 5

InChIKey: HLDJHWGOBLAADY-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×7 H-bond acceptor O ×2 Gatekeeper aromatic ×2

Functional group

Aryl ether Sulfide Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.049970-
DOCK_BASE_INTER_RANK-1.227030-
DOCK_BASE_INTER_RANK-0.875978-
DOCK_BASE_INTER_RANK-1.197740-
DOCK_BASE_INTER_RANK-0.746194-
DOCK_BASE_INTER_RANK-1.132200-
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_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.934830-
DOCK_FINAL_RANK5.153622-
DOCK_FINAL_RANK2.387235-
DOCK_FINAL_RANK3.054570-
DOCK_FINAL_RANK3.994414-
DOCK_FINAL_RANK2.750437-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3261-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
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::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
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_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_OVERLAP0.612811-
DOCK_MAX_CLASH_OVERLAP0.666893-
DOCK_MAX_CLASH_OVERLAP0.653594-
DOCK_MAX_CLASH_OVERLAP0.612880-
DOCK_MAX_CLASH_OVERLAP0.612870-
DOCK_MAX_CLASH_OVERLAP0.653954-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.907312-
DOCK_PRE_RANK5.130399-
DOCK_PRE_RANK2.363543-
DOCK_PRE_RANK3.023276-
DOCK_PRE_RANK3.973123-
DOCK_PRE_RANK2.716647-
DOCK_PRIMARY_POSE_ID3375-
DOCK_PRIMARY_POSE_ID8113-
DOCK_PRIMARY_POSE_ID9470-
DOCK_PRIMARY_POSE_ID12869-
DOCK_PRIMARY_POSE_ID13546-
DOCK_PRIMARY_POSE_ID14914-
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_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR114;A:TYR191;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;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:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE326;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER162;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1-
DOCK_SCORE-30.592200-
DOCK_SCORE-35.712300-
DOCK_SCORE-25.144800-
DOCK_SCORE-32.959100-
DOCK_SCORE-21.797500-
DOCK_SCORE-31.833500-
DOCK_SCORE_INTER-28.349200-
DOCK_SCORE_INTER-33.129900-
DOCK_SCORE_INTER-23.651400-
DOCK_SCORE_INTER-32.338900-
DOCK_SCORE_INTER-20.147200-
DOCK_SCORE_INTER-30.569500-
DOCK_SCORE_INTER_KCAL-6.771093-
DOCK_SCORE_INTER_KCAL-7.912944-
DOCK_SCORE_INTER_KCAL-5.649042-
DOCK_SCORE_INTER_KCAL-7.724017-
DOCK_SCORE_INTER_KCAL-4.812078-
DOCK_SCORE_INTER_KCAL-7.301403-
DOCK_SCORE_INTER_NORM-1.049970-
DOCK_SCORE_INTER_NORM-1.227030-
DOCK_SCORE_INTER_NORM-0.875978-
DOCK_SCORE_INTER_NORM-1.197740-
DOCK_SCORE_INTER_NORM-0.746194-
DOCK_SCORE_INTER_NORM-1.132200-
DOCK_SCORE_INTRA-2.243060-
DOCK_SCORE_INTRA-2.582340-
DOCK_SCORE_INTRA-1.493440-
DOCK_SCORE_INTRA-0.620269-
DOCK_SCORE_INTRA-1.650260-
DOCK_SCORE_INTRA-1.264020-
DOCK_SCORE_INTRA_KCAL-0.535746-
DOCK_SCORE_INTRA_KCAL-0.616782-
DOCK_SCORE_INTRA_KCAL-0.356702-
DOCK_SCORE_INTRA_KCAL-0.148149-
DOCK_SCORE_INTRA_KCAL-0.394158-
DOCK_SCORE_INTRA_KCAL-0.301906-
DOCK_SCORE_INTRA_NORM-0.083076-
DOCK_SCORE_INTRA_NORM-0.095642-
DOCK_SCORE_INTRA_NORM-0.055313-
DOCK_SCORE_INTRA_NORM-0.022973-
DOCK_SCORE_INTRA_NORM-0.061121-
DOCK_SCORE_INTRA_NORM-0.046816-
DOCK_SCORE_KCAL-7.306825-
DOCK_SCORE_KCAL-8.529740-
DOCK_SCORE_KCAL-6.005735-
DOCK_SCORE_KCAL-7.872149-
DOCK_SCORE_KCAL-5.206246-
DOCK_SCORE_KCAL-7.603304-
DOCK_SCORE_NORM-1.133050-
DOCK_SCORE_NORM-1.322680-
DOCK_SCORE_NORM-0.931291-
DOCK_SCORE_NORM-1.220710-
DOCK_SCORE_NORM-0.807315-
DOCK_SCORE_NORM-1.179020-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H15N7O2S-
DOCK_SOURCE_FORMULAC17H15N7O2S-
DOCK_SOURCE_FORMULAC17H15N7O2S-
DOCK_SOURCE_FORMULAC17H15N7O2S-
DOCK_SOURCE_FORMULAC17H15N7O2S-
DOCK_SOURCE_FORMULAC17H15N7O2S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP1.834020-
DOCK_SOURCE_LOGP1.834020-
DOCK_SOURCE_LOGP1.834020-
DOCK_SOURCE_LOGP1.834020-
DOCK_SOURCE_LOGP1.834020-
DOCK_SOURCE_LOGP1.834020-
DOCK_SOURCE_MW381.421000-
DOCK_SOURCE_MW381.421000-
DOCK_SOURCE_MW381.421000-
DOCK_SOURCE_MW381.421000-
DOCK_SOURCE_MW381.421000-
DOCK_SOURCE_MW381.421000-
DOCK_SOURCE_NAMEZ19352754-
DOCK_SOURCE_NAMEZ19352754-
DOCK_SOURCE_NAMEZ19352754-
DOCK_SOURCE_NAMEZ19352754-
DOCK_SOURCE_NAMEZ19352754-
DOCK_SOURCE_NAMEZ19352754-
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_TPSA100.610000-
DOCK_SOURCE_TPSA100.610000-
DOCK_SOURCE_TPSA100.610000-
DOCK_SOURCE_TPSA100.610000-
DOCK_SOURCE_TPSA100.610000-
DOCK_SOURCE_TPSA100.610000-
DOCK_STRAIN_DELTA21.854166-
DOCK_STRAIN_DELTA18.647849-
DOCK_STRAIN_DELTA19.017712-
DOCK_STRAIN_DELTA24.395104-
DOCK_STRAIN_DELTA17.062004-
DOCK_STRAIN_DELTA25.964869-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS381.10079372Da
FORMULAC17H15N7O2S-
HBA8-
HBD0-
LOGP1.8340199999999995-
MOL_WEIGHT381.4210000000001g/mol
QED_SCORE0.4827829215277923-
ROTATABLE_BONDS5-
TPSA100.61000000000001A^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
T14 T14 selection_import_t14 1
native pose available
 2.387234550870066 -25.1448 8 0.53 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.7504368620559965 -31.8335 16 0.76 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.9348303597234553 -30.5922 12 0.71 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.054569518894309 -32.9591 7 0.26 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.994413850524842 -21.7975 6 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.153622008531141 -35.7123 16 1.00 - Best 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
662 2.387234550870066 -0.875978 -25.1448 3 13 8 0.53 0.00 0.00 0.20 - no geometry warning; 14 clashes; 1 protein clash 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
676 2.7504368620559965 -1.1322 -31.8335 10 20 16 0.76 0.40 0.45 0.45 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.0 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
665 2.9348303597234553 -1.04997 -30.5922 4 16 12 0.71 0.29 0.33 0.40 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 21.9 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
668 3.054569518894309 -1.19774 -32.9591 8 16 7 0.26 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 24.4 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
667 3.994413850524842 -0.746194 -21.7975 6 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 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
661 5.153622008531141 -1.22703 -35.7123 13 16 16 1.00 0.50 0.40 0.40 - no geometry warning; 15 clashes; 3 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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