FAIRMol

OSA_Lib_62

ID 2638

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: CCOC(=O)C[N@@H+]1CC[C@@]2([NH+]3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2

Formula: C29H38Cl2N2O2+2 | MW: 517.5410000000003

LogP: 3.6825000000000037 | TPSA: 35.18000000000001

HBA/HBD: 2/2 | RotB: 6

InChIKey: LGYHEKIVFWTNCJ-XDZIUKKVSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Chlorine ×2 Ether

Ring system

Benzene ×2 Piperidine Cyclohexane Pipecolinyl ring Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.501307-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.547316-
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: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:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615575-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.810947-
DOCK_PRIMARY_POSE_ID31958-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-17.810000-
DOCK_SCORE_INTER-17.545800-
DOCK_SCORE_INTER_KCAL-4.190744-
DOCK_SCORE_INTER_NORM-0.501307-
DOCK_SCORE_INTRA-0.264273-
DOCK_SCORE_INTRA_KCAL-0.063121-
DOCK_SCORE_INTRA_NORM-0.007551-
DOCK_SCORE_KCAL-4.253847-
DOCK_SCORE_NORM-0.508858-
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_FORMULAC29H38Cl2N2O2+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.682500-
DOCK_SOURCE_MW517.541000-
DOCK_SOURCE_NAMEOSA_Lib_62-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA35.180000-
DOCK_STRAIN_DELTA24.272820-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS516.22993665618Da
FORMULAC29H38Cl2N2O2+2-
HBA2-
HBD2-
LOGP3.6825000000000037-
MOL_WEIGHT517.5410000000003g/mol
QED_SCORE0.5739774689660327-
ROTATABLE_BONDS6-
TPSA35.18000000000001A^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 16
native pose available
 4.547316461809369 -17.81 10 0.77 - Best pose
T15 — T15 16 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
1116 4.547316461809369 -0.501307 -17.81 1 14 10 0.77 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.3 Open pose
1118 4.836100110882381 -0.621972 -19.5203 1 16 10 0.77 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 24.8 Open pose
1111 5.420610895611233 -0.542133 -18.3774 2 16 11 0.85 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 23.6 Open pose
1123 5.625372417321762 -0.527173 -18.3601 1 16 12 0.92 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 22.1 Open pose
1117 6.528040448782571 -0.578604 -18.2577 3 15 11 0.85 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 27.9 Open pose
1122 6.745826528184491 -0.516336 -18.2185 1 13 8 0.62 - - - - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 23.3 Open pose
1114 55.74351129613111 -0.499776 -17.1013 2 16 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1115 55.89018663626709 -0.500966 -17.3772 2 15 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1110 56.30782198617896 -0.5028 -15.8439 0 19 12 0.92 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1113 56.53928934926345 -0.753064 -21.9152 3 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1120 56.80401931379316 -0.580612 -16.3593 2 17 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1121 57.00701912369676 -0.656104 -20.7833 2 15 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1119 57.39580609374778 -0.560582 -20.4998 0 18 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1124 57.43956039580959 -0.541162 -17.7035 2 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1112 57.74809954422687 -0.627613 -20.7949 2 18 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1125 59.25831394693588 -0.566914 -18.817 2 15 12 0.92 - - - - yes excluded; geometry warning; 15 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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⚗ AI Structural Analysis

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