FAIRMol

OHD_Babesia_23

ID 1309

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

SMILES: CN(CC[N@H+](C)CCO)c1ccc(/N=C\C=[N+](/C)CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O

Formula: C25H32N4O6+2 | MW: 484.55300000000034

LogP: -0.7758999999999974 | TPSA: 138.11

HBA/HBD: 8/5 | RotB: 10

InChIKey: AXRJFWXUGBAHKD-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

Hydroquinone H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Ketone ×2 Alcohol ×2 Phenol ×2 Tertiary amine Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.809493-
DOCK_BASE_INTER_RANK-0.720357-
DOCK_BASE_INTER_RANK-0.803277-
DOCK_BASE_INTER_RANK-0.669361-
DOCK_BASE_INTER_RANK-0.659197-
DOCK_BASE_INTER_RANK-0.901719-
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_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.592609-
DOCK_FINAL_RANK4.800399-
DOCK_FINAL_RANK4.672306-
DOCK_FINAL_RANK4.926155-
DOCK_FINAL_RANK3.851282-
DOCK_FINAL_RANK1.775144-
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:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:ASP721-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET791-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER751-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY1611-
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:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
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_OVERLAP0.606402-
DOCK_MAX_CLASH_OVERLAP0.606902-
DOCK_MAX_CLASH_OVERLAP0.606992-
DOCK_MAX_CLASH_OVERLAP0.607459-
DOCK_MAX_CLASH_OVERLAP0.606948-
DOCK_MAX_CLASH_OVERLAP0.606822-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.428123-
DOCK_PRE_RANK4.659090-
DOCK_PRE_RANK4.542697-
DOCK_PRE_RANK4.828841-
DOCK_PRE_RANK3.726502-
DOCK_PRE_RANK1.700439-
DOCK_PRIMARY_POSE_ID1393-
DOCK_PRIMARY_POSE_ID6814-
DOCK_PRIMARY_POSE_ID8149-
DOCK_PRIMARY_POSE_ID9516-
DOCK_PRIMARY_POSE_ID10885-
DOCK_PRIMARY_POSE_ID12226-
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_t13-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:MET79;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG52;A:ASP69;A:ASP72;A:GLN220;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:PRO70;A:SER75;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP332;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA90;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG228;A:ARG331;A:ASP330;A:CYS375;A:GLY197;A:GLY229;A:GLY376;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY161;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER162;C:SER178;C:THR335;C:THR51-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCORE-24.988500-
DOCK_SCORE-19.346400-
DOCK_SCORE-17.940800-
DOCK_SCORE-19.285300-
DOCK_SCORE-22.246200-
DOCK_SCORE-26.069900-
DOCK_SCORE_INTER-28.332300-
DOCK_SCORE_INTER-25.212500-
DOCK_SCORE_INTER-28.114700-
DOCK_SCORE_INTER-23.427600-
DOCK_SCORE_INTER-23.071900-
DOCK_SCORE_INTER-31.560200-
DOCK_SCORE_INTER_KCAL-6.767057-
DOCK_SCORE_INTER_KCAL-6.021905-
DOCK_SCORE_INTER_KCAL-6.715084-
DOCK_SCORE_INTER_KCAL-5.595589-
DOCK_SCORE_INTER_KCAL-5.510631-
DOCK_SCORE_INTER_KCAL-7.538028-
DOCK_SCORE_INTER_NORM-0.809493-
DOCK_SCORE_INTER_NORM-0.720357-
DOCK_SCORE_INTER_NORM-0.803277-
DOCK_SCORE_INTER_NORM-0.669361-
DOCK_SCORE_INTER_NORM-0.659197-
DOCK_SCORE_INTER_NORM-0.901719-
DOCK_SCORE_INTRA3.343800-
DOCK_SCORE_INTRA5.866090-
DOCK_SCORE_INTRA10.173900-
DOCK_SCORE_INTRA4.142370-
DOCK_SCORE_INTRA0.825661-
DOCK_SCORE_INTRA4.924360-
DOCK_SCORE_INTRA_KCAL0.798653-
DOCK_SCORE_INTRA_KCAL1.401092-
DOCK_SCORE_INTRA_KCAL2.429995-
DOCK_SCORE_INTRA_KCAL0.989389-
DOCK_SCORE_INTRA_KCAL0.197206-
DOCK_SCORE_INTRA_KCAL1.176164-
DOCK_SCORE_INTRA_NORM0.095537-
DOCK_SCORE_INTRA_NORM0.167603-
DOCK_SCORE_INTRA_NORM0.290683-
DOCK_SCORE_INTRA_NORM0.118353-
DOCK_SCORE_INTRA_NORM0.023590-
DOCK_SCORE_INTRA_NORM0.140696-
DOCK_SCORE_KCAL-5.968403-
DOCK_SCORE_KCAL-4.620810-
DOCK_SCORE_KCAL-4.285088-
DOCK_SCORE_KCAL-4.606217-
DOCK_SCORE_KCAL-5.313416-
DOCK_SCORE_KCAL-6.226691-
DOCK_SCORE_NORM-0.713956-
DOCK_SCORE_NORM-0.552755-
DOCK_SCORE_NORM-0.512594-
DOCK_SCORE_NORM-0.551008-
DOCK_SCORE_NORM-0.635606-
DOCK_SCORE_NORM-0.744853-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.565943-
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_NORM0.016170-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
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_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_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_STRAIN_DELTA79.339103-
DOCK_STRAIN_DELTA71.042805-
DOCK_STRAIN_DELTA66.804009-
DOCK_STRAIN_DELTA54.773688-
DOCK_STRAIN_DELTA65.040198-
DOCK_STRAIN_DELTA45.797030-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT19-
EXACT_MASS484.2310875841799Da
FORMULAC25H32N4O6+2-
HBA8-
HBD5-
LOGP-0.7758999999999974-
MOL_WEIGHT484.55300000000034g/mol
QED_SCORE0.1446564945453879-
ROTATABLE_BONDS10-
TPSA138.11A^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
 1.775143681469506 -26.0699 8 0.30 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.5926091305120327 -24.9885 14 0.70 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.851281557728956 -22.2462 12 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.6723063294746465 -17.9408 16 0.84 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.800398953533007 -19.3464 11 0.61 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.926155252400977 -19.2853 10 0.77 - 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
25 1.775143681469506 -0.901719 -26.0699 10 22 8 0.30 0.00 0.00 0.00 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 45.8 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
38 2.5926091305120327 -0.809493 -24.9885 5 20 14 0.70 0.14 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 79.3 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
42 3.851281557728956 -0.659197 -22.2462 8 19 12 1.00 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 65.0 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
19 4.6723063294746465 -0.803277 -17.9408 10 22 16 0.84 0.33 0.29 0.43 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 66.8 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
40 4.800398953533007 -0.720357 -19.3464 9 16 11 0.61 0.60 0.60 0.75 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 71.0 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
30 4.926155252400977 -0.669361 -19.2853 7 17 10 0.77 - - - - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 54.8 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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