FAIRMol

Z44831771

ID 353

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: C/C(=N\N=C(/O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.4520000000001

LogP: 4.073900000000002 | TPSA: 150.26

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-GUJRAXHGSA-N

Recognized patterns

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

Bio motif

Hydroquinone ×2 H-bond acceptor N ×3 H-bond donor ×6 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Phenol ×4 Imine ×3

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.874831-
DOCK_BASE_INTER_RANK-0.772606-
DOCK_BASE_INTER_RANK-0.973853-
DOCK_BASE_INTER_RANK-0.941146-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.086752-
DOCK_FINAL_RANK5.367233-
DOCK_FINAL_RANK6.517707-
DOCK_FINAL_RANK5.907301-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG971-
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:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG3311-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620092-
DOCK_MAX_CLASH_OVERLAP0.630297-
DOCK_MAX_CLASH_OVERLAP0.630266-
DOCK_MAX_CLASH_OVERLAP0.619747-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK5.156668-
DOCK_PRE_RANK4.512496-
DOCK_PRE_RANK5.327340-
DOCK_PRE_RANK5.364619-
DOCK_PRIMARY_POSE_ID2747-
DOCK_PRIMARY_POSE_ID16998-
DOCK_PRIMARY_POSE_ID46041-
DOCK_PRIMARY_POSE_ID51976-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG331;C:GLN165;C:GLY197;C:GLY286;C:ILE285;C:ILE288;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-34.288600-
DOCK_SCORE-25.819400-
DOCK_SCORE-26.739200-
DOCK_SCORE-34.757700-
DOCK_SCORE_INTER-27.994600-
DOCK_SCORE_INTER-24.723400-
DOCK_SCORE_INTER-31.163300-
DOCK_SCORE_INTER-30.116700-
DOCK_SCORE_INTER_KCAL-6.686398-
DOCK_SCORE_INTER_KCAL-5.905085-
DOCK_SCORE_INTER_KCAL-7.443230-
DOCK_SCORE_INTER_KCAL-7.193253-
DOCK_SCORE_INTER_NORM-0.874831-
DOCK_SCORE_INTER_NORM-0.772606-
DOCK_SCORE_INTER_NORM-0.973853-
DOCK_SCORE_INTER_NORM-0.941146-
DOCK_SCORE_INTRA-6.293960-
DOCK_SCORE_INTRA-1.095980-
DOCK_SCORE_INTRA4.424150-
DOCK_SCORE_INTRA-4.640970-
DOCK_SCORE_INTRA_KCAL-1.503287-
DOCK_SCORE_INTRA_KCAL-0.261770-
DOCK_SCORE_INTRA_KCAL1.056691-
DOCK_SCORE_INTRA_KCAL-1.108477-
DOCK_SCORE_INTRA_NORM-0.196686-
DOCK_SCORE_INTRA_NORM-0.034249-
DOCK_SCORE_INTRA_NORM0.138255-
DOCK_SCORE_INTRA_NORM-0.145030-
DOCK_SCORE_KCAL-8.189695-
DOCK_SCORE_KCAL-6.166860-
DOCK_SCORE_KCAL-6.386551-
DOCK_SCORE_KCAL-8.301738-
DOCK_SCORE_NORM-1.071520-
DOCK_SCORE_NORM-0.806855-
DOCK_SCORE_NORM-0.835598-
DOCK_SCORE_NORM-1.086180-
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_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_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_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA27.501398-
DOCK_STRAIN_DELTA26.245603-
DOCK_STRAIN_DELTA31.839438-
DOCK_STRAIN_DELTA21.044693-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP4.073900000000002-
MOL_WEIGHT434.4520000000001g/mol
QED_SCORE0.1489343915509937-
ROTATABLE_BONDS6-
TPSA150.26A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T09 T09 dockmulti_91311c650f2e_T09 12
native pose available
 5.367232520461431 -25.8194 15 0.71 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 12
native pose available
 5.907300567034349 -34.7577 13 0.93 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 6.086751773013707 -34.2886 15 0.71 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 12
native pose available
 6.517706619509177 -26.7392 10 0.37 - Best pose
T09 — T09 12 poses · report dockmulti_91311c650f2e_T09
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
1801 5.367232520461431 -0.772606 -25.8194 8 16 15 0.71 0.57 0.67 0.67 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 26.2 Open pose
1795 7.313484330308676 -0.851059 -29.7741 9 20 16 0.76 0.29 0.33 0.33 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 33.4 Open pose
1794 8.82370340040292 -0.797948 -27.6703 5 19 16 0.76 0.29 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.3 Open pose
1793 9.138448583868211 -0.920824 -30.0544 10 17 16 0.76 0.71 0.67 0.67 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 15.4 Open pose
1799 9.244438625303681 -0.804014 -25.7232 5 15 13 0.62 0.43 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 16.9 Open pose
1797 9.715065754999099 -0.825682 -32.7575 8 18 17 0.81 0.57 0.50 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 34.3 Open pose
1790 10.149218490933112 -0.783515 -13.5169 8 17 13 0.62 0.29 0.50 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 31.4 Open pose
1791 10.245986114608085 -0.941618 -25.4705 10 19 15 0.71 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 27.7 Open pose
1800 10.741750833401587 -1.01666 -29.6167 7 17 14 0.67 0.43 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 22.1 Open pose
1796 59.842988485937475 -1.05799 -33.5598 8 23 19 0.90 0.57 0.50 0.50 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
1798 61.45716650185719 -0.921643 -29.5114 8 15 12 0.57 0.43 0.33 0.33 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
1792 61.92113818735912 -1.07835 -31.1008 9 19 16 0.76 0.71 0.67 0.67 - yes excluded; geometry warning; 14 clashes; 5 protein clashes Open pose
T21 — T21 12 poses · report dockmulti_91311c650f2e_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
2120 5.907300567034349 -0.941146 -34.7577 14 18 13 0.93 0.50 0.56 0.62 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 21.0 Open pose
2126 6.2014725476204005 -0.793826 -18.2017 6 18 12 0.86 0.17 0.22 0.25 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 33.5 Open pose
2124 6.642103934590084 -0.797068 -28.2031 8 17 12 0.86 0.42 0.44 0.50 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 36.9 Open pose
2118 6.682457663918106 -0.736747 -22.3273 9 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.6 Open pose
2128 7.157774610521784 -0.736973 -27.9398 7 18 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 15.4 Open pose
2119 8.114891865585493 -0.916979 -25.7724 12 18 14 1.00 0.42 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.1 Open pose
2127 8.279434102266139 -0.803037 -19.4058 11 16 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.6 Open pose
2121 9.53254863791124 -0.680647 -22.4368 10 17 14 1.00 0.42 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 35.6 Open pose
2122 11.272369356899308 -0.829979 -25.3704 11 20 13 0.93 0.50 0.56 0.75 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 52.2 Open pose
2125 57.99356427912366 -0.7074 -20.6961 10 15 13 0.93 0.50 0.56 0.62 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
2117 58.00457238969527 -0.643802 -15.9561 9 13 9 0.64 0.33 0.33 0.38 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
2123 60.28733458360874 -0.903731 -33.6857 10 16 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
T02 — T02 12 poses · report dockmulti_91311c650f2e_T02
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
2747 6.086751773013707 -0.874831 -34.2886 3 19 15 0.71 0.40 0.40 0.40 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 27.5 Open pose
2748 6.097069785992167 -0.767969 -24.2069 3 18 15 0.71 0.40 0.40 0.40 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 20.1 Open pose
2742 6.6830267570729855 -0.859263 -23.9307 5 17 14 0.67 0.40 0.60 0.60 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 30.5 Open pose
2750 6.585366067878165 -0.863512 -26.3872 7 19 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 18.4 Open pose
2741 6.786905516811708 -0.822923 -24.2228 6 19 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 26.7 Open pose
2743 6.837635110622788 -0.866448 -28.7551 2 19 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.4 Open pose
2746 7.021849647225297 -0.818553 -30.5523 6 19 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.2 Open pose
2751 8.202237441527908 -0.834742 -25.8662 7 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 21.9 Open pose
2745 8.309031354637213 -0.850042 -24.6445 6 19 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 41.5 Open pose
2740 57.009426729198395 -0.728997 -26.2534 5 20 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
2744 57.30989274861336 -0.770873 -28.035 4 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
2749 58.89724316627725 -0.912914 -25.5723 6 18 15 0.71 0.40 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
T19 — T19 12 poses · report dockmulti_91311c650f2e_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
1308 6.517706619509177 -0.973853 -26.7392 9 14 10 0.37 0.17 0.40 0.50 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 31.8 Open pose
1299 6.6593401183109115 -0.876321 -22.6793 11 15 11 0.41 0.17 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 23.6 Open pose
1301 7.0076032406189945 -0.905193 -28.9298 5 20 8 0.30 0.08 0.40 0.25 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.9 Open pose
1306 7.0415945663997475 -0.870294 -22.8443 9 12 9 0.33 0.17 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.4 Open pose
1298 8.310655891452122 -0.97393 -22.1474 9 13 10 0.37 0.17 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 45.9 Open pose
1297 8.63587262115682 -0.901608 -25.9777 8 14 10 0.37 0.00 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 25.7 Open pose
1303 9.196347428629968 -0.832002 -25.0126 12 16 11 0.41 0.08 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 41.0 Open pose
1305 10.012223949697486 -0.895981 -24.9947 8 15 10 0.37 0.00 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
1304 11.769272289941126 -0.984339 -27.765 14 12 11 0.41 0.25 0.60 0.50 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 46.5 Open pose
1300 60.17864593264646 -1.03419 -29.2761 14 15 13 0.48 0.25 0.60 0.50 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
1307 60.404675367460555 -0.955739 -31.2325 9 17 13 0.48 0.25 0.60 0.50 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
1302 64.40126654083736 -0.897361 -24.2532 11 22 10 0.37 0.17 0.40 0.25 - yes excluded; geometry warning; 13 clashes; 5 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.