FAIRMol

OHD_MAC_61

ID 1302

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

SMILES: Oc1cc(/C=N/Nc2ncnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc23)cc(O)c1O

Formula: C20H14F3N7O4 | MW: 473.3710000000001

LogP: 3.6248000000000014 | TPSA: 157.9

HBA/HBD: 11/5 | RotB: 6

InChIKey: YVWGCIWOECKXGV-WBSLIQCRSA-N

Recognized patterns

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

Bio motif

Catechol ×2 ATP mimic pyrimidine ×2 Resorcinol H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×3 Trifluoromethyl Fluorine ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.788690-
DOCK_BASE_INTER_RANK-0.702287-
DOCK_BASE_INTER_RANK-0.654564-
DOCK_BASE_INTER_RANK-0.688052-
DOCK_BASE_INTER_RANK-0.604470-
DOCK_BASE_INTER_RANK-0.920885-
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_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.532635-
DOCK_FINAL_RANK3.678899-
DOCK_FINAL_RANK5.221366-
DOCK_FINAL_RANK4.819316-
DOCK_FINAL_RANK4.767379-
DOCK_FINAL_RANK3.737767-
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:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA411-
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:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
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_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.676540-
DOCK_MAX_CLASH_OVERLAP0.722796-
DOCK_MAX_CLASH_OVERLAP0.676833-
DOCK_MAX_CLASH_OVERLAP0.679643-
DOCK_MAX_CLASH_OVERLAP0.721772-
DOCK_MAX_CLASH_OVERLAP0.676509-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.455762-
DOCK_PRE_RANK3.607360-
DOCK_PRE_RANK5.189854-
DOCK_PRE_RANK4.740961-
DOCK_PRE_RANK4.668636-
DOCK_PRE_RANK3.674622-
DOCK_PRIMARY_POSE_ID1757-
DOCK_PRIMARY_POSE_ID7128-
DOCK_PRIMARY_POSE_ID9171-
DOCK_PRIMARY_POSE_ID11261-
DOCK_PRIMARY_POSE_ID11907-
DOCK_PRIMARY_POSE_ID13932-
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_t03-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR180;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285;A:TYR371-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-18.026700-
DOCK_SCORE-14.687700-
DOCK_SCORE-23.366000-
DOCK_SCORE-11.396000-
DOCK_SCORE-2.746810-
DOCK_SCORE-26.073100-
DOCK_SCORE_INTER-26.815400-
DOCK_SCORE_INTER-23.877700-
DOCK_SCORE_INTER-22.255200-
DOCK_SCORE_INTER-23.393800-
DOCK_SCORE_INTER-20.552000-
DOCK_SCORE_INTER-31.310100-
DOCK_SCORE_INTER_KCAL-6.404751-
DOCK_SCORE_INTER_KCAL-5.703093-
DOCK_SCORE_INTER_KCAL-5.315565-
DOCK_SCORE_INTER_KCAL-5.587516-
DOCK_SCORE_INTER_KCAL-4.908763-
DOCK_SCORE_INTER_KCAL-7.478292-
DOCK_SCORE_INTER_NORM-0.788690-
DOCK_SCORE_INTER_NORM-0.702287-
DOCK_SCORE_INTER_NORM-0.654564-
DOCK_SCORE_INTER_NORM-0.688052-
DOCK_SCORE_INTER_NORM-0.604470-
DOCK_SCORE_INTER_NORM-0.920885-
DOCK_SCORE_INTRA8.754070-
DOCK_SCORE_INTRA9.190040-
DOCK_SCORE_INTRA-1.113140-
DOCK_SCORE_INTRA11.881800-
DOCK_SCORE_INTRA17.805200-
DOCK_SCORE_INTRA5.237000-
DOCK_SCORE_INTRA_KCAL2.090875-
DOCK_SCORE_INTRA_KCAL2.195004-
DOCK_SCORE_INTRA_KCAL-0.265869-
DOCK_SCORE_INTRA_KCAL2.837920-
DOCK_SCORE_INTRA_KCAL4.252701-
DOCK_SCORE_INTRA_KCAL1.250837-
DOCK_SCORE_INTRA_NORM0.257473-
DOCK_SCORE_INTRA_NORM0.270295-
DOCK_SCORE_INTRA_NORM-0.032739-
DOCK_SCORE_INTRA_NORM0.349464-
DOCK_SCORE_INTRA_NORM0.523681-
DOCK_SCORE_INTRA_NORM0.154029-
DOCK_SCORE_KCAL-4.305605-
DOCK_SCORE_KCAL-3.508098-
DOCK_SCORE_KCAL-5.580876-
DOCK_SCORE_KCAL-2.721889-
DOCK_SCORE_KCAL-0.656065-
DOCK_SCORE_KCAL-6.227456-
DOCK_SCORE_NORM-0.530196-
DOCK_SCORE_NORM-0.431991-
DOCK_SCORE_NORM-0.687235-
DOCK_SCORE_NORM-0.335176-
DOCK_SCORE_NORM-0.080789-
DOCK_SCORE_NORM-0.766855-
DOCK_SCORE_RESTR0.034723-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.002354-
DOCK_SCORE_RESTR0.115994-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001021-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000069-
DOCK_SCORE_RESTR_NORM0.003412-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H14F3N7O4-
DOCK_SOURCE_FORMULAC20H14F3N7O4-
DOCK_SOURCE_FORMULAC20H14F3N7O4-
DOCK_SOURCE_FORMULAC20H14F3N7O4-
DOCK_SOURCE_FORMULAC20H14F3N7O4-
DOCK_SOURCE_FORMULAC20H14F3N7O4-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP3.624800-
DOCK_SOURCE_LOGP3.624800-
DOCK_SOURCE_LOGP3.624800-
DOCK_SOURCE_LOGP3.624800-
DOCK_SOURCE_LOGP3.624800-
DOCK_SOURCE_LOGP3.624800-
DOCK_SOURCE_MW473.371000-
DOCK_SOURCE_MW473.371000-
DOCK_SOURCE_MW473.371000-
DOCK_SOURCE_MW473.371000-
DOCK_SOURCE_MW473.371000-
DOCK_SOURCE_MW473.371000-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
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_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_STRAIN_DELTA46.690639-
DOCK_STRAIN_DELTA44.476895-
DOCK_STRAIN_DELTA24.535071-
DOCK_STRAIN_DELTA47.296131-
DOCK_STRAIN_DELTA55.320895-
DOCK_STRAIN_DELTA40.867144-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS473.105936588Da
FORMULAC20H14F3N7O4-
HBA11-
HBD5-
LOGP3.6248000000000014-
MOL_WEIGHT473.3710000000001g/mol
QED_SCORE0.15906537288907618-
ROTATABLE_BONDS6-
TPSA157.9A^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
T03 T03 selection_import_t03 1
native pose available
 2.532635380183973 -18.0267 17 0.85 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.6788985161070658 -14.6877 12 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.7377674173523148 -26.0731 12 0.86 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.7673793828367055 -2.74681 8 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.819316264563223 -11.396 9 0.75 - Best pose
T14 T14 selection_import_t14 1
native pose available
 5.2213655928055065 -23.366 9 0.60 - Best 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
402 2.532635380183973 -0.78869 -18.0267 8 20 17 0.85 0.57 0.40 0.40 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 46.7 Open pose
T11 — T11 1 poses · report selection_import_t11
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
354 3.6788985161070658 -0.702287 -14.6877 9 13 12 0.67 0.80 0.80 1.00 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.5 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
374 3.7377674173523148 -0.920885 -26.0731 14 18 12 0.86 0.33 0.44 0.50 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 40.9 Open pose
T18 — T18 1 poses · report selection_import_t18
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
386 4.7673793828367055 -0.60447 -2.74681 7 13 8 0.62 - - - - no geometry warning; 17 clashes; 2 protein clashes; high normalized intra; high strain Δ 55.3 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
418 4.819316264563223 -0.688052 -11.396 8 20 9 0.75 1.00 1.00 1.00 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 47.3 Open 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
363 5.2213655928055065 -0.654564 -23.366 8 17 9 0.60 0.50 0.60 0.60 - no geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 24.5 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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