FAIRMol

OSA_Lib_67

ID 1800

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Clc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)CCN[C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C3)cc1Cl

Formula: C24H27Cl4N2+ | MW: 485.30600000000015

LogP: 5.740800000000005 | TPSA: 16.47

HBA/HBD: 1/2 | RotB: 3

InChIKey: OEHORYKXLYYSMM-MQQADFIWSA-O

Recognized patterns

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

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Chlorine ×4

Ring system

Benzene ×2 Pyrrolidine Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.876321-
DOCK_BASE_INTER_RANK-0.577510-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.797668-
DOCK_FINAL_RANK2.111858-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616512-
DOCK_MAX_CLASH_OVERLAP0.616496-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.643806-
DOCK_PRE_RANK2.015270-
DOCK_PRIMARY_POSE_ID15861-
DOCK_PRIMARY_POSE_ID47873-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CCNC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CCNC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-25.960200-
DOCK_SCORE-18.190300-
DOCK_SCORE_INTER-26.289600-
DOCK_SCORE_INTER-17.325300-
DOCK_SCORE_INTER_KCAL-6.279166-
DOCK_SCORE_INTER_KCAL-4.138079-
DOCK_SCORE_INTER_NORM-0.876321-
DOCK_SCORE_INTER_NORM-0.577510-
DOCK_SCORE_INTRA0.329438-
DOCK_SCORE_INTRA-0.864988-
DOCK_SCORE_INTRA_KCAL0.078685-
DOCK_SCORE_INTRA_KCAL-0.206599-
DOCK_SCORE_INTRA_NORM0.010981-
DOCK_SCORE_INTRA_NORM-0.028833-
DOCK_SCORE_KCAL-6.200490-
DOCK_SCORE_KCAL-4.344680-
DOCK_SCORE_NORM-0.865339-
DOCK_SCORE_NORM-0.606342-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC24H27Cl4N2+-
DOCK_SOURCE_FORMULAC24H27Cl4N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP5.740800-
DOCK_SOURCE_LOGP5.740800-
DOCK_SOURCE_MW485.306000-
DOCK_SOURCE_MW485.306000-
DOCK_SOURCE_NAMEOSA_Lib_67-
DOCK_SOURCE_NAMEOSA_Lib_67-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA16.470000-
DOCK_SOURCE_TPSA16.470000-
DOCK_STRAIN_DELTA14.564367-
DOCK_STRAIN_DELTA13.609799-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT20-
EXACT_MASS483.09228600409Da
FORMULAC24H27Cl4N2+-
HBA1-
HBD2-
LOGP5.740800000000005-
MOL_WEIGHT485.30600000000015g/mol
QED_SCORE0.5671914334131598-
ROTATABLE_BONDS3-
TPSA16.47A^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 8
native pose available
 2.1118581172448754 -18.1903 8 1.00 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 12
native pose available
 2.797668238469795 -25.9602 18 0.86 - Best pose
T20 — T20 8 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
908 2.1118581172448754 -0.57751 -18.1903 1 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 13.6 Open pose
905 2.438228853446348 -0.554968 -17.585 1 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 14.3 Open pose
901 2.863233654820324 -0.570014 -17.6209 1 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 13.2 Open pose
902 3.1806401817943404 -0.519172 -15.69 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 14.3 Open pose
907 4.085651794314032 -0.579886 -18.074 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 20.3 Open pose
903 4.293388327213341 -0.615565 -19.0615 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 19.3 Open pose
906 54.07700204691882 -0.584284 -17.0563 1 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
904 54.15332891043789 -0.525958 -14.1395 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
T09 — T09 12 poses · report dockmulti_91311c650f2e_T09
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
664 2.797668238469795 -0.876321 -25.9602 0 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.6 Open pose
667 3.5558052197595953 -0.687097 -19.3614 1 15 10 0.48 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 18.6 Open pose
657 4.088183664443179 -0.765743 -21.7604 0 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.7 Open pose
661 4.256977000304189 -0.778385 -18.2012 0 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 20.6 Open pose
665 4.312612217289256 -0.789862 -22.8014 0 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 15.9 Open pose
668 4.546812767577663 -0.876243 -19.2179 0 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 20.4 Open pose
659 6.493301175417429 -0.708243 -19.0372 0 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 22.2 Open pose
666 56.08983096843325 -0.667369 -19.4862 0 11 6 0.29 0.00 0.00 0.00 - no geometry warning; 12 clashes; 14 protein contact clashes Open pose
660 4.751132921999191 -0.841595 -23.7918 1 16 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 15.9 Open pose
662 7.768401599892968 -0.584179 -18.1119 0 12 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 14.2 Open pose
663 58.02908198439054 -0.688446 -18.729 0 16 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
658 59.15661133321867 -0.641073 -18.6392 1 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 10 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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