FAIRMol

OHD_Babesia_23

ID 731

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: CN(CC[N@@H+](C)CCO)c1ccc(/N=C/C=[N+](\C)CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O

Formula: C25H32N4O6+2 | MW: 484.55300000000034

LogP: -0.7758999999999974 | TPSA: 138.11

HBA/HBD: 8/5 | RotB: 10

InChIKey: AXRJFWXUGBAHKD-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

Hydroquinone H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Ketone ×2 Alcohol ×2 Phenol ×2 Tertiary amine Imine

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.609077-
DOCK_BASE_INTER_RANK-0.380618-
DOCK_BASE_INTER_RANK-0.527939-
DOCK_BASE_INTER_RANK-0.324646-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK7.348746-
DOCK_FINAL_RANK10.117953-
DOCK_FINAL_RANK7.358827-
DOCK_FINAL_RANK5.270756-
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:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ASN2231-
DOCK_IFP::C:ASN2541-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLU2711-
DOCK_IFP::C:NDP8001-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.606882-
DOCK_MAX_CLASH_OVERLAP0.606356-
DOCK_MAX_CLASH_OVERLAP0.607582-
DOCK_MAX_CLASH_OVERLAP0.607523-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.823445-
DOCK_PRE_RANK6.455405-
DOCK_PRE_RANK4.031825-
DOCK_PRE_RANK2.823974-
DOCK_PRIMARY_POSE_ID3519-
DOCK_PRIMARY_POSE_ID17865-
DOCK_PRIMARY_POSE_ID44837-
DOCK_PRIMARY_POSE_ID47147-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR180;A:THR54;A:TRP47;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:TYR49-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ASN223;C:ASN254;C:GLN165;C:GLU271;C:NDP800-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2ccccc21-
DOCK_SCORE-18.141500-
DOCK_SCORE-5.699010-
DOCK_SCORE-12.131300-
DOCK_SCORE-12.418700-
DOCK_SCORE_INTER-21.317700-
DOCK_SCORE_INTER-13.321600-
DOCK_SCORE_INTER-18.477900-
DOCK_SCORE_INTER-11.362600-
DOCK_SCORE_INTER_KCAL-5.091647-
DOCK_SCORE_INTER_KCAL-3.181811-
DOCK_SCORE_INTER_KCAL-4.413373-
DOCK_SCORE_INTER_KCAL-2.713912-
DOCK_SCORE_INTER_NORM-0.609077-
DOCK_SCORE_INTER_NORM-0.380618-
DOCK_SCORE_INTER_NORM-0.527939-
DOCK_SCORE_INTER_NORM-0.324646-
DOCK_SCORE_INTRA3.176190-
DOCK_SCORE_INTRA7.622620-
DOCK_SCORE_INTRA6.346570-
DOCK_SCORE_INTRA-1.056120-
DOCK_SCORE_INTRA_KCAL0.758620-
DOCK_SCORE_INTRA_KCAL1.820632-
DOCK_SCORE_INTRA_KCAL1.515853-
DOCK_SCORE_INTRA_KCAL-0.252250-
DOCK_SCORE_INTRA_NORM0.090748-
DOCK_SCORE_INTRA_NORM0.217789-
DOCK_SCORE_INTRA_NORM0.181331-
DOCK_SCORE_INTRA_NORM-0.030175-
DOCK_SCORE_KCAL-4.333025-
DOCK_SCORE_KCAL-1.361186-
DOCK_SCORE_KCAL-2.897512-
DOCK_SCORE_KCAL-2.966157-
DOCK_SCORE_NORM-0.518329-
DOCK_SCORE_NORM-0.162829-
DOCK_SCORE_NORM-0.346608-
DOCK_SCORE_NORM-0.354821-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_FORMULAC25H32N4O6+2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_LOGP-0.775900-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_MW484.553000-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_NAMEOHD_Babesia_23-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_SOURCE_TPSA138.110000-
DOCK_STRAIN_DELTA70.755008-
DOCK_STRAIN_DELTA73.042470-
DOCK_STRAIN_DELTA67.450028-
DOCK_STRAIN_DELTA52.779714-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT10-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS484.2310875841799Da
FORMULAC25H32N4O6+2-
HBA8-
HBD5-
LOGP-0.7758999999999974-
MOL_WEIGHT484.55300000000034g/mol
QED_SCORE0.1446564945453879-
ROTATABLE_BONDS10-
TPSA138.11A^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
T20 T20 dockmulti_91311c650f2e_T20 12
native pose available
 5.2707564009624495 -12.4187 7 0.88 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 7.348745816679402 -18.1415 15 0.75 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 8
native pose available
 7.358826811953958 -12.1313 6 0.22 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 10.117953301805104 -5.69901 12 0.71 - Best pose
T20 — T20 12 poses · report dockmulti_91311c650f2e_T20
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
182 5.2707564009624495 -0.324646 -12.4187 4 14 7 0.88 1.00 1.00 1.00 - no geometry warning; 12 clashes; 1 protein contact clash; high strain Δ 52.8 Open pose
177 6.451909408598954 -0.446253 -10.2753 6 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 56.8 Open pose
179 6.656112325245584 -0.520785 -14.8647 4 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 56.7 Open pose
187 7.041678521836246 -0.451275 -13.1152 7 14 7 0.88 0.50 1.00 1.00 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 51.7 Open pose
186 7.908864532082715 -0.317433 -9.9324 5 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 60.2 Open pose
180 54.10526388388691 -0.453867 -7.88416 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
183 54.342984653764304 -0.510746 -17.2093 6 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
181 55.066546811378025 -0.490176 -16.5757 7 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 10 protein contact clashes Open pose
185 8.874373437582978 -0.575628 -18.5622 5 12 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 55.7 Open pose
178 55.65682974047449 -0.487037 -12.1302 6 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
188 57.28199073165268 -0.372193 -7.40378 5 11 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
184 59.57505470221908 -0.448576 -12.7425 7 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T03 — T03 8 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
201 7.348745816679402 -0.609077 -18.1415 4 19 15 0.75 0.14 0.20 0.20 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 70.8 Open pose
202 9.594486851986192 -0.593854 -15.6755 3 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 66.1 Open pose
200 11.181600341673743 -0.561017 -14.6833 4 16 11 0.55 0.43 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 86.3 Open pose
199 57.84152937881487 -0.649111 -19.074 7 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
206 58.35669327015495 -0.809493 -24.9885 5 20 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
203 60.54877080261583 -0.705157 -20.4331 7 13 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
205 60.930298555003034 -0.733726 -22.5665 8 13 11 0.55 0.43 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
204 62.6810818109805 -0.598483 -15.4948 7 12 9 0.45 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 4 protein clashes Open pose
T19 — T19 8 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
104 7.358826811953958 -0.527939 -12.1313 13 7 6 0.22 0.17 0.60 0.50 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 67.5 Open pose
101 9.979144831598623 -0.590807 -16.7398 6 12 8 0.30 0.17 0.60 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 50.5 Open pose
102 10.297529699155923 -0.54246 -16.6095 7 9 7 0.26 0.17 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 73.4 Open pose
105 57.8635795025279 -0.603096 -17.5576 8 13 10 0.37 0.08 0.40 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
100 60.83176455443292 -0.901719 -26.0699 10 22 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
103 63.84545481738672 -0.7651 -10.9832 10 25 9 0.33 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes Open pose
106 67.30602145888746 -0.772037 -16.891 10 23 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 6 protein clashes Open pose
107 73.59926221380903 -0.723188 -14.1274 15 24 7 0.26 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 10 protein clashes Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
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
59 10.117953301805104 -0.380618 -5.69901 6 13 12 0.71 0.23 0.18 0.18 - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 73.0 Open pose
58 9.91712662433883 -0.69978 -22.9342 9 14 12 0.71 0.31 0.64 0.64 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.6 Open pose
52 10.340766652532867 -0.441329 -11.6768 5 12 11 0.65 0.31 0.36 0.36 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 56.2 Open pose
57 58.49909809336844 -0.548984 -15.3474 9 16 15 0.88 0.31 0.36 0.45 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
54 58.642487085447605 -0.773046 -23.5965 11 14 11 0.65 0.38 0.45 0.45 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
53 59.10109507853129 -0.519071 -23.8585 10 14 13 0.76 0.31 0.36 0.45 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
56 59.34691343018508 -0.629885 -21.8707 7 15 12 0.71 0.31 0.45 0.45 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
55 60.981725656865365 -0.474632 -6.64606 6 12 12 0.71 0.23 0.27 0.27 - yes excluded; geometry warning; 12 clashes; 3 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

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