FAIRMol

OHD_Babesia_13

ID 2909

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: COc1ccccc1Nc1nc(Nc2ccncc2)[nH+]c2cc(OC)c(OC)cc12

Formula: C22H22N5O3+ | MW: 404.4500000000002

LogP: 3.956900000000002 | TPSA: 91.67000000000002

HBA/HBD: 7/2 | RotB: 7

InChIKey: PVXOREVFQVHKGV-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine ×2 Aryl ether ×3 Ether ×3

Ring system

Benzene ×2 Pyridine Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.082280-
DOCK_BASE_INTER_RANK-0.784003-
DOCK_BASE_INTER_RANK-1.155680-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.455886-
DOCK_FINAL_RANK3.686242-
DOCK_FINAL_RANK3.049918-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655118-
DOCK_MAX_CLASH_OVERLAP0.658643-
DOCK_MAX_CLASH_OVERLAP0.658647-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.360915-
DOCK_PRE_RANK3.610550-
DOCK_PRE_RANK3.012213-
DOCK_PRIMARY_POSE_ID4097-
DOCK_PRIMARY_POSE_ID9511-
DOCK_PRIMARY_POSE_ID12223-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER162;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDc1ccc(Nc2nc(Nc3ccncc3)[nH+]c3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(Nc3cc[nH+]cc3)nc3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nc(Nc3cc[nH+]cc3)nc3ccccc23)cc1-
DOCK_SCORE-22.166900-
DOCK_SCORE-14.099700-
DOCK_SCORE-30.801100-
DOCK_SCORE_INTER-32.468500-
DOCK_SCORE_INTER-23.520100-
DOCK_SCORE_INTER-34.670400-
DOCK_SCORE_INTER_KCAL-7.754971-
DOCK_SCORE_INTER_KCAL-5.617682-
DOCK_SCORE_INTER_KCAL-8.280886-
DOCK_SCORE_INTER_NORM-1.082280-
DOCK_SCORE_INTER_NORM-0.784003-
DOCK_SCORE_INTER_NORM-1.155680-
DOCK_SCORE_INTRA10.301500-
DOCK_SCORE_INTRA9.420400-
DOCK_SCORE_INTRA3.636140-
DOCK_SCORE_INTRA_KCAL2.460472-
DOCK_SCORE_INTRA_KCAL2.250025-
DOCK_SCORE_INTRA_KCAL0.868477-
DOCK_SCORE_INTRA_NORM0.343385-
DOCK_SCORE_INTRA_NORM0.314013-
DOCK_SCORE_INTRA_NORM0.121205-
DOCK_SCORE_KCAL-5.294475-
DOCK_SCORE_KCAL-3.367657-
DOCK_SCORE_KCAL-7.356720-
DOCK_SCORE_NORM-0.738898-
DOCK_SCORE_NORM-0.469990-
DOCK_SCORE_NORM-1.026700-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.233182-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.007773-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H22N5O3+-
DOCK_SOURCE_FORMULAC22H22N5O3+-
DOCK_SOURCE_FORMULAC22H22N5O3+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.956900-
DOCK_SOURCE_LOGP3.956900-
DOCK_SOURCE_LOGP3.956900-
DOCK_SOURCE_MW404.450000-
DOCK_SOURCE_MW404.450000-
DOCK_SOURCE_MW404.450000-
DOCK_SOURCE_NAMEOHD_Babesia_13-
DOCK_SOURCE_NAMEOHD_Babesia_13-
DOCK_SOURCE_NAMEOHD_Babesia_13-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA91.670000-
DOCK_SOURCE_TPSA91.670000-
DOCK_SOURCE_TPSA91.670000-
DOCK_STRAIN_DELTA53.872207-
DOCK_STRAIN_DELTA46.205287-
DOCK_STRAIN_DELTA28.285585-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT15-
DOCK_TARGETT19-
EXACT_MASS404.17171598408993Da
FORMULAC22H22N5O3+-
HBA7-
HBD2-
LOGP3.956900000000002-
MOL_WEIGHT404.4500000000002g/mol
QED_SCORE0.4816849579955321-
ROTATABLE_BONDS7-
TPSA91.67000000000002A^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
T07 T07 selection_import_t07 1
native pose available
 2.455886295977574 -22.1669 13 0.68 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.049918242966289 -30.8011 9 0.33 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.6862424564718603 -14.0997 9 0.69 - Best pose
T07 — T07 1 poses · report selection_import_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
34 2.455886295977574 -1.08228 -22.1669 7 17 13 0.68 0.17 0.20 0.40 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 53.9 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
22 3.049918242966289 -1.15568 -30.8011 7 20 9 0.33 0.17 0.40 0.50 - no geometry warning; 18 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 28.3 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
25 3.6862424564718603 -0.784003 -14.0997 3 16 9 0.69 - - - - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 46.2 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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