FAIRMol

OHD_Leishmania_130

ID 368

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4[nH+]c(N)nc(N)c4n3)cc2)CC1

Formula: C24H31N8O3+ | MW: 479.5650000000004

LogP: 1.4451 | TPSA: 154.7

HBA/HBD: 9/2 | RotB: 7

InChIKey: AMDVLSYFJVONRJ-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine N-Methyl amide ×2 H-bond acceptor N ×6 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2 Metal chelator ×2 P-gp efflux flag ×2

Functional group

Carbonyl ×2 Amide Ester Primary amine ×2 Tertiary amine ×2 Lactam Ether

Ring system

Benzene Pyrimidine Pyrazine Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.711297-
DOCK_BASE_INTER_RANK-0.722873-
DOCK_BASE_INTER_RANK-1.051280-
DOCK_BASE_INTER_RANK-0.727966-
DOCK_BASE_INTER_RANK-0.698506-
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_COUNT18.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK6.394843-
DOCK_FINAL_RANK5.192313-
DOCK_FINAL_RANK3.838097-
DOCK_FINAL_RANK6.610935-
DOCK_FINAL_RANK8.082189-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.688168-
DOCK_MAX_CLASH_OVERLAP0.688176-
DOCK_MAX_CLASH_OVERLAP0.677389-
DOCK_MAX_CLASH_OVERLAP0.677367-
DOCK_MAX_CLASH_OVERLAP0.677418-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK5.143041-
DOCK_PRE_RANK3.536009-
DOCK_PRE_RANK2.635716-
DOCK_PRE_RANK3.935437-
DOCK_PRE_RANK5.542597-
DOCK_PRIMARY_POSE_ID61-
DOCK_PRIMARY_POSE_ID3372-
DOCK_PRIMARY_POSE_ID10509-
DOCK_PRIMARY_POSE_ID15280-
DOCK_PRIMARY_POSE_ID20559-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
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:THR180;A:THR83;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(c1ccc(NCc2cnc3[nH+]cncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(c1ccc(NCc2cnc3[nH+]cncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(c1ccc(NCc2cnc3ncncc3[nH+]2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(c1ccc(NCc2cnc3ncncc3[nH+]2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(c1ccc(NCc2cnc3ncncc3[nH+]2)cc1)N1CCCCC1-
DOCK_SCORE-22.287200-
DOCK_SCORE-25.049400-
DOCK_SCORE-36.544000-
DOCK_SCORE-21.560000-
DOCK_SCORE-15.527700-
DOCK_SCORE_INTER-24.895400-
DOCK_SCORE_INTER-25.300600-
DOCK_SCORE_INTER-36.794700-
DOCK_SCORE_INTER-25.478800-
DOCK_SCORE_INTER-24.447700-
DOCK_SCORE_INTER_KCAL-5.946167-
DOCK_SCORE_INTER_KCAL-6.042947-
DOCK_SCORE_INTER_KCAL-8.788267-
DOCK_SCORE_INTER_KCAL-6.085509-
DOCK_SCORE_INTER_KCAL-5.839235-
DOCK_SCORE_INTER_NORM-0.711297-
DOCK_SCORE_INTER_NORM-0.722873-
DOCK_SCORE_INTER_NORM-1.051280-
DOCK_SCORE_INTER_NORM-0.727966-
DOCK_SCORE_INTER_NORM-0.698506-
DOCK_SCORE_INTRA2.608180-
DOCK_SCORE_INTRA0.251174-
DOCK_SCORE_INTRA0.250680-
DOCK_SCORE_INTRA3.918810-
DOCK_SCORE_INTRA8.920020-
DOCK_SCORE_INTRA_KCAL0.622953-
DOCK_SCORE_INTRA_KCAL0.059992-
DOCK_SCORE_INTRA_KCAL0.059874-
DOCK_SCORE_INTRA_KCAL0.935992-
DOCK_SCORE_INTRA_KCAL2.130511-
DOCK_SCORE_INTRA_NORM0.074519-
DOCK_SCORE_INTRA_NORM0.007176-
DOCK_SCORE_INTRA_NORM0.007162-
DOCK_SCORE_INTRA_NORM0.111966-
DOCK_SCORE_INTRA_NORM0.254858-
DOCK_SCORE_KCAL-5.323209-
DOCK_SCORE_KCAL-5.982949-
DOCK_SCORE_KCAL-8.728388-
DOCK_SCORE_KCAL-5.149520-
DOCK_SCORE_KCAL-3.708729-
DOCK_SCORE_NORM-0.636778-
DOCK_SCORE_NORM-0.715697-
DOCK_SCORE_NORM-1.044120-
DOCK_SCORE_NORM-0.616000-
DOCK_SCORE_NORM-0.443648-
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_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_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_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC24H31N8O3+-
DOCK_SOURCE_FORMULAC24H31N8O3+-
DOCK_SOURCE_FORMULAC24H31N8O3+-
DOCK_SOURCE_FORMULAC24H31N8O3+-
DOCK_SOURCE_FORMULAC24H31N8O3+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP1.445100-
DOCK_SOURCE_LOGP1.445100-
DOCK_SOURCE_LOGP1.445100-
DOCK_SOURCE_LOGP1.445100-
DOCK_SOURCE_LOGP1.445100-
DOCK_SOURCE_MW479.565000-
DOCK_SOURCE_MW479.565000-
DOCK_SOURCE_MW479.565000-
DOCK_SOURCE_MW479.565000-
DOCK_SOURCE_MW479.565000-
DOCK_SOURCE_NAMEOHD_Leishmania_130-
DOCK_SOURCE_NAMEOHD_Leishmania_130-
DOCK_SOURCE_NAMEOHD_Leishmania_130-
DOCK_SOURCE_NAMEOHD_Leishmania_130-
DOCK_SOURCE_NAMEOHD_Leishmania_130-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA154.700000-
DOCK_SOURCE_TPSA154.700000-
DOCK_SOURCE_TPSA154.700000-
DOCK_SOURCE_TPSA154.700000-
DOCK_SOURCE_TPSA154.700000-
DOCK_STRAIN_DELTA32.863370-
DOCK_STRAIN_DELTA39.605065-
DOCK_STRAIN_DELTA32.039674-
DOCK_STRAIN_DELTA56.591638-
DOCK_STRAIN_DELTA54.326522-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT11-
EXACT_MASS479.25136327209Da
FORMULAC24H31N8O3+-
HBA9-
HBD2-
LOGP1.4451-
MOL_WEIGHT479.5650000000004g/mol
QED_SCORE0.4789210563057314-
ROTATABLE_BONDS7-
TPSA154.7A^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
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 3.8380967824303305 -36.544 15 0.79 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 5.1923128629157365 -25.0494 17 0.85 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 6.394843175325515 -22.2872 17 0.81 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 6.610935079220738 -21.56 17 0.81 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 1
native pose available
 8.082188569899184 -15.5277 14 0.78 - Best pose
T07 — T07 3 poses · report dockmulti_91311c650f2e_T07
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
71 3.8380967824303305 -1.05128 -36.544 8 20 15 0.79 0.83 0.80 0.80 - no geometry warning; 17 clashes; 1 protein contact clash; high strain Δ 32.0 Open pose
69 4.730767067765323 -1.01484 -29.5226 7 18 16 0.84 0.83 0.80 0.80 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 29.7 Open pose
70 5.26360611356286 -1.04528 -38.3918 9 21 16 0.84 0.83 0.80 0.80 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 39.8 Open pose
T03 — T03 3 poses · report dockmulti_91311c650f2e_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
54 5.1923128629157365 -0.722873 -25.0494 12 20 17 0.85 0.71 0.80 0.80 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 39.6 Open pose
55 6.366358367034772 -0.782948 -23.0382 8 23 15 0.75 0.57 0.80 0.80 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 46.3 Open pose
53 10.264400783665268 -0.759205 -21.0091 9 20 16 0.80 0.43 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 44.3 Open pose
T02 — T02 2 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
61 6.394843175325515 -0.711297 -22.2872 3 21 17 0.81 0.20 0.20 0.20 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 32.9 Open pose
60 6.839916997728094 -0.720723 -23.0257 6 21 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 23.6 Open pose
T09 — T09 3 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
83 6.610935079220738 -0.727966 -21.56 10 20 17 0.81 0.57 0.67 0.67 - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 56.6 Open pose
81 6.692996863824275 -0.650495 -20.5848 11 20 19 0.90 0.71 0.83 0.83 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 36.3 Open pose
82 6.464852845981596 -0.723062 -25.4146 11 20 18 0.86 0.71 0.83 0.83 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 31.5 Open pose
T11 — T11 1 poses · report dockmulti_91311c650f2e_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
43 8.082188569899184 -0.698506 -15.5277 2 20 14 0.78 0.20 0.20 0.25 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 54.3 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

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