FAIRMol

Z184977544

ID 2297

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

SMILES: Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(O)c1

Formula: C18H17N3O4 | MW: 339.35100000000006

LogP: 1.7326199999999998 | TPSA: 104.19

HBA/HBD: 4/3 | RotB: 4

InChIKey: CXZGLFLNQFDSBJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Phenol

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.105610-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK4.680326-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612797-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.294350-
DOCK_PRIMARY_POSE_ID24937-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCORE-24.951800-
DOCK_SCORE_INTER-27.640200-
DOCK_SCORE_INTER_KCAL-6.601751-
DOCK_SCORE_INTER_NORM-1.105610-
DOCK_SCORE_INTRA2.688330-
DOCK_SCORE_INTRA_KCAL0.642097-
DOCK_SCORE_INTRA_NORM0.107533-
DOCK_SCORE_KCAL-5.959638-
DOCK_SCORE_NORM-0.998074-
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_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP1.732620-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA104.190000-
DOCK_STRAIN_DELTA18.432928-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
EXACT_MASS339.12190602400005Da
FORMULAC18H17N3O4-
HBA4-
HBD3-
LOGP1.7326199999999998-
MOL_WEIGHT339.35100000000006g/mol
QED_SCORE0.629706369076808-
ROTATABLE_BONDS4-
TPSA104.19A^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
T12 T12 dockmulti_91311c650f2e_T12 2
native pose available
 4.680326055190196 -24.9518 16 1.00 - Best pose
T12 — T12 2 poses · report dockmulti_91311c650f2e_T12
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
1994 4.680326055190196 -1.10561 -24.9518 10 20 16 1.00 0.42 0.40 0.60 - no geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 18.4 Open pose
1995 6.691855928042225 -1.09528 -25.7576 12 19 15 0.94 0.50 0.50 0.70 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 19.8 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.

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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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