FAIRMol

OHD_ACDS_40

ID 2549

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: O=C(NCC(c1c[nH]c2cc(Br)ccc12)c1c[nH]c2cc(Br)ccc12)c1ccc(F)cc1

Formula: C25H18Br2FN3O | MW: 555.2450000000002

LogP: 6.875200000000004 | TPSA: 60.68

HBA/HBD: 1/3 | RotB: 5

InChIKey: IFXRBLXVJDBFDQ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Bromine ×2 Fluorine

Ring system

Benzene ×3 Indole ×2 Pyrrole ×2 Isoindole ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.695685-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK2.902249-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.636396-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.672882-
DOCK_PRIMARY_POSE_ID34632-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCORE-20.965500-
DOCK_SCORE_INTER-22.261900-
DOCK_SCORE_INTER_KCAL-5.317166-
DOCK_SCORE_INTER_NORM-0.695685-
DOCK_SCORE_INTRA1.296460-
DOCK_SCORE_INTRA_KCAL0.309654-
DOCK_SCORE_INTRA_NORM0.040514-
DOCK_SCORE_KCAL-5.007526-
DOCK_SCORE_NORM-0.655171-
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_FORMULAC25H18Br2FN3O-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP6.875200-
DOCK_SOURCE_MW555.245000-
DOCK_SOURCE_NAMEOHD_ACDS_40-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA60.680000-
DOCK_STRAIN_DELTA15.822789-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS552.9800646159999Da
FORMULAC25H18Br2FN3O-
HBA1-
HBD3-
LOGP6.875200000000004-
MOL_WEIGHT555.2450000000002g/mol
QED_SCORE0.21786033690314735-
ROTATABLE_BONDS5-
TPSA60.68A^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 1
native pose available
 2.902249404930934 -20.9655 11 0.85 - Best pose
T15 — T15 1 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
3790 2.902249404930934 -0.695685 -20.9655 2 19 11 0.85 - - - - no geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 15.8 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.