FAIRMol

OSA_Lib_160

ID 2822

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

SMILES: Clc1ccc([C@H]2C[C@@]3(N4CCCC4)C[NH2+]C[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C24H30ClN2+ | MW: 381.9710000000001

LogP: 4.0290000000000035 | TPSA: 19.85

HBA/HBD: 1/1 | RotB: 3

InChIKey: IEYRKLABZWELLU-OLKYXYMISA-O

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

Proline-like ring H-bond acceptor N H-bond donor Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine Chlorine

Ring system

Benzene ×2 Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.727590-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.231452-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614423-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.066183-
DOCK_PRIMARY_POSE_ID36193-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCCC4)C[NH2+]CC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.185100-
DOCK_SCORE_INTER-19.644900-
DOCK_SCORE_INTER_KCAL-4.692106-
DOCK_SCORE_INTER_NORM-0.727590-
DOCK_SCORE_INTRA-0.540169-
DOCK_SCORE_INTRA_KCAL-0.129017-
DOCK_SCORE_INTRA_NORM-0.020006-
DOCK_SCORE_KCAL-4.821130-
DOCK_SCORE_NORM-0.747596-
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_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC24H30ClN2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP4.029000-
DOCK_SOURCE_MW381.971000-
DOCK_SOURCE_NAMEOSA_Lib_160-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA19.850000-
DOCK_STRAIN_DELTA14.754477-
DOCK_STRAIN_OK1-
DOCK_TARGETT16-
EXACT_MASS381.20920306009Da
FORMULAC24H30ClN2+-
HBA1-
HBD1-
LOGP4.0290000000000035-
MOL_WEIGHT381.9710000000001g/mol
QED_SCORE0.8503764890137205-
ROTATABLE_BONDS3-
TPSA19.85A^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
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 2.2314517834749723 -20.1851 7 0.58 - Best pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
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
1552 2.2314517834749723 -0.72759 -20.1851 1 15 7 0.58 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 14.8 Open pose
1561 2.2706400610765347 -0.755459 -21.1223 2 11 6 0.50 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 13.1 Open pose
1550 2.6041262670774237 -0.7254 -20.2409 2 13 8 0.67 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 14.3 Open pose
1563 52.703432501874616 -0.801934 -21.6587 2 11 6 0.50 - - - - no geometry warning; 9 clashes; 5 protein contact clashes Open pose
1553 52.946930303698224 -0.766517 -21.4584 2 12 7 0.58 - - - - no geometry warning; 10 clashes; 5 protein contact clashes Open pose
1559 53.194394080244265 -0.816058 -22.4006 2 12 7 0.58 - - - - no geometry warning; 8 clashes; 7 protein contact clashes Open pose
1551 53.60524633670407 -0.847689 -23.5582 3 12 7 0.58 - - - - no geometry warning; 10 clashes; 7 protein contact clashes Open pose
1554 54.09757277343734 -0.795584 -20.8985 3 11 7 0.58 - - - - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
1555 54.68799709594195 -0.829556 -22.6204 2 13 7 0.58 - - - - no geometry warning; 10 clashes; 11 protein contact clashes Open pose
1558 54.99234971783147 -0.751746 -19.6814 1 11 6 0.50 - - - - no geometry warning; 8 clashes; 13 protein contact clashes Open pose
1560 53.93046912823212 -0.777814 -20.8651 2 14 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1562 54.26867329975677 -0.697259 -18.4947 2 11 9 0.75 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1556 54.295694584778886 -0.811744 -21.8369 2 13 8 0.67 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1548 54.32238023155886 -0.855975 -23.1027 3 12 8 0.67 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1557 55.03081381684143 -0.700252 -18.599 2 11 8 0.67 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1549 55.848667567373084 -0.799375 -21.048 3 11 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash 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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