FAIRMol

OHD_Babesia_62

ID 40

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1

Formula: C17H18ClN5O2 | MW: 359.8170000000001

LogP: 3.076900000000002 | TPSA: 108.31

HBA/HBD: 7/3 | RotB: 5

InChIKey: KEPKKUKRTDFXHZ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Primary amine ×2 Secondary amine Chlorine Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.985900-
DOCK_BASE_INTER_RANK-1.048130-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK3.022760-
DOCK_FINAL_RANK6.593524-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.649994-
DOCK_MAX_CLASH_OVERLAP0.649902-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK2.629185-
DOCK_PRE_RANK5.612990-
DOCK_PRIMARY_POSE_ID164-
DOCK_PRIMARY_POSE_ID8770-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDc1ccc(NCc2ccc3ncncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3ncncc3c2)cc1-
DOCK_SCORE-23.402900-
DOCK_SCORE-23.598400-
DOCK_SCORE_INTER-24.647500-
DOCK_SCORE_INTER-26.203300-
DOCK_SCORE_INTER_KCAL-5.886957-
DOCK_SCORE_INTER_KCAL-6.258553-
DOCK_SCORE_INTER_NORM-0.985900-
DOCK_SCORE_INTER_NORM-1.048130-
DOCK_SCORE_INTRA1.244660-
DOCK_SCORE_INTRA2.604940-
DOCK_SCORE_INTRA_KCAL0.297282-
DOCK_SCORE_INTRA_KCAL0.622179-
DOCK_SCORE_INTRA_NORM0.049786-
DOCK_SCORE_INTRA_NORM0.104198-
DOCK_SCORE_KCAL-5.589689-
DOCK_SCORE_KCAL-5.636383-
DOCK_SCORE_NORM-0.936114-
DOCK_SCORE_NORM-0.943934-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC17H18ClN5O2-
DOCK_SOURCE_FORMULAC17H18ClN5O2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP3.076900-
DOCK_SOURCE_LOGP3.076900-
DOCK_SOURCE_MW359.817000-
DOCK_SOURCE_MW359.817000-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA108.310000-
DOCK_SOURCE_TPSA108.310000-
DOCK_STRAIN_DELTA18.559577-
DOCK_STRAIN_DELTA28.342234-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT06-
EXACT_MASS359.11490249599996Da
FORMULAC17H18ClN5O2-
HBA7-
HBD3-
LOGP3.076900000000002-
MOL_WEIGHT359.8170000000001g/mol
QED_SCORE0.6418735318945177-
ROTATABLE_BONDS5-
TPSA108.31A^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
T02 T02 dockmulti_91311c650f2e_T02 3
native pose available
 3.022759555576717 -23.4029 18 0.86 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 3
native pose available
 6.593523665098165 -23.5984 21 1.00 - Best pose
T02 — T02 3 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
164 3.022759555576717 -0.9859 -23.4029 4 20 18 0.86 0.20 0.20 0.20 - no geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 18.6 Open pose
163 3.417271298859375 -1.00605 -25.5924 3 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 15 clashes; 2 protein contact clashes; high strain Δ 20.1 Open pose
165 5.4421899898496555 -1.11322 -27.8978 9 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.4 Open pose
T06 — T06 3 poses · report dockmulti_91311c650f2e_T06
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
191 6.593523665098165 -1.04813 -23.5984 5 21 21 1.00 0.80 0.75 0.75 - no geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 28.3 Open pose
190 8.603311957139718 -1.03465 -24.4641 4 21 21 1.00 0.80 0.75 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.0 Open pose
192 8.912903133582338 -1.13474 -27.1771 5 21 21 1.00 0.80 0.75 0.75 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.8 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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