FAIRMol

OHD_Babesia_42

ID 2729

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1

Formula: C32H33F3N5O+ | MW: 560.6440000000002

LogP: 4.9821200000000045 | TPSA: 54.6

HBA/HBD: 3/2 | RotB: 5

InChIKey: SZQXHLKSXDMJKW-XCZPVHLTSA-O

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Tertiary amine Lactam Trifluoromethyl Fluorine ×3 Perfluoroalkyl ×3

Ring system

Benzene ×3 Piperazine Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.521433-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.642902-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614610-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.355541-
DOCK_PRIMARY_POSE_ID30968-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(c1cc2n(n1)CCC(c1ccccc1)N2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1-
DOCK_SCORE-19.957200-
DOCK_SCORE_INTER-21.378800-
DOCK_SCORE_INTER_KCAL-5.106241-
DOCK_SCORE_INTER_NORM-0.521433-
DOCK_SCORE_INTRA1.421590-
DOCK_SCORE_INTRA_KCAL0.339541-
DOCK_SCORE_INTRA_NORM0.034673-
DOCK_SCORE_KCAL-4.766697-
DOCK_SCORE_NORM-0.486760-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC32H33F3N5O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_LOGP4.982120-
DOCK_SOURCE_MW560.644000-
DOCK_SOURCE_NAMEOHD_Babesia_42-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA54.600000-
DOCK_STRAIN_DELTA33.456014-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS560.2631717560901Da
FORMULAC32H33F3N5O+-
HBA3-
HBD2-
LOGP4.9821200000000045-
MOL_WEIGHT560.6440000000002g/mol
QED_SCORE0.36214648414832734-
ROTATABLE_BONDS5-
TPSA54.6A^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
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 5.642901591026559 -19.9572 10 0.77 - Best pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_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
126 5.642901591026559 -0.521433 -19.9572 2 16 10 0.77 - - - - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 33.5 Open pose
119 6.1851466803528155 -0.533622 -21.537 1 18 12 0.92 - - - - no geometry warning; 20 clashes; 7 protein contact clashes; high strain Δ 21.4 Open pose
125 6.827146424302019 -0.574226 -19.9383 3 14 9 0.69 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 35.0 Open pose
123 7.874423369134041 -0.604393 -25.5235 4 14 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 21.0 Open pose
120 9.042203216227913 -0.480434 -18.8845 0 17 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 24.9 Open pose
122 9.401910686329412 -0.491371 -16.9667 0 17 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 34.6 Open pose
124 58.87113645896004 -0.545162 -23.5145 0 18 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
121 60.869393477088806 -0.553704 -21.1476 1 18 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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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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