Ligand profile
CHEMBL524724
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL524724- UniProt (similar protein)
P06881- pchembl
- 9.280 (~0.5 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1307.5
- −1 ≤ LogP ≤ 5 -12.05
- MW ≤ 500 Da 3369.9
- LogP ≤ 5 -12.05
- H-bond donors ≤ 5 44
- H-bond acceptors ≤ 10 43
- Rotatable bonds ≤ 10 103
- TPSA ≤ 140 Ų 1307.5
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI=1S/C157H238N42O41/c1-77(2)58-102(176-119(209)72-169-131(215)85(17)173-138(222)103(59-78(3)4)182-136(220)99(50-52-115(159)205)178-142(226)108(65-94-69-165-76-172-94)187-155(239)129(88(20)203)197-153(237)126(83(13)14)193-145(229)107(175-89(21)204)64-93-68-167-96-45-32-31-44-95(93)96)140(224)183-104(60-79(5)6)141(225)190-112(75-201)147(231)179-100(51-53-116(160)206)137(221)189-111(74-200)133(217)170-70-118(208)168-71-120(210)191-124(81(9)10)152(236)194-125(82(11)12)151(235)180-98(47-35-55-166-157(163)164)134(218)177-97(46-33-34-54-158)135(219)185-109(66-117(161)207)143(227)184-106(63-92-42-29-24-30-43-92)144(228)195-127(84(15)16)156(240)199-57-37-49-114(199)149(233)196-128(87(19)202)154(238)188-110(67-122(212)213)146(230)192-123(80(7)8)150(234)171-73-121(211)198-56-36-48-113(198)148(232)186-105(62-91-40-27-23-28-41-91)139(223)174-86(18)132(216)181-101(130(162)214)61-90-38-25-22-26-39-90/h22-32,38-45,68-69,76-88,97-114,123-129,167,200-203H,33-37,46-67,70-75,158H2,1-21H3,(H2,159,205)(H2,160,206)(H2,161,207)(H2,162,214)(H,165,172)(H,168,208)(H,169,215)(H,170,217)(H,171,234)(H,173,222)(H,174,223)(H,175,204)(H,176,209)(H,177,218)(H,178,226)(H,179,231)(H,180,235)(H,181,216)(H,182,220)(H,183,224)(H,184,227)(H,185,219)(H,186,232)(H,187,239)(H,188,238)(H,189,221)(H,190,225)(H,191,210)(H,192,230)(H,193,229)(H,194,236)(H,195,228)(H,196,233)(H,197,237)(H,212,213)(H4,163,164,166)/t85-,86-,87+,88+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-,127-,128-,129-/m0/s1InChI=1S/C157H238N42O41/c1-77(2)58-102(176-119(209)72-169-131(215)85(17)173-138(222)103(59-78(3)4)182-136(220)99(50-52-115(159)205)178-142(226)108(65-94-69-165-76-172-94)187-155(239)129(88(20)203)197-153(237)126(83(13)14)193-145(229)107(175-89(21)204)64-93-68-167-96-45-32-31-44-95(93)96)140(224)183-104(60-79(5)6)141(225)190-112(75-201)147(231)179-100(51-53-116(160)206)137(221)189-111(74-200)133(217)170-70-118(208)168-71-120(210)191-124(81(9)10)152(236)194-125(82(11)12)151(235)180-98(47-35-55-166-157(163)164)134(218)177-97(46-33-34-54-158)135(219)185-109(66-117(161)207)143(227)184-106(63-92-42-29-24-30-43-92)144(228)195-127(84(15)16)156(240)199-57-37-49-114(199)149(233)196-128(87(19)202)154(238)188-110(67-122(212)213)146(230)192-123(80(7)8)150(234)171-73-121(211)198-56-36-48-113(198)148(232)186-105(62-91-40-27-23-28-41-91)139(223)174-86(18)132(216)181-101(130(162)214)61-90-38-25-22-26-39-90/h22-32,38-45,68-69,76-88,97-114,123-129,167,200-203H,33-37,46-67,70-75,158H2,1-21H3,(H2,159,205)(H2,160,206)(H2,161,207)(H2,162,214)(H,165,172)(H,168,208)(H,169,215)(H,170,217)(H,171,234)(H,173,222)(H,174,223)(H,175,204)(H,176,209)(H,177,218)(H,178,226)(H,179,231)(H,180,235)(H,181,216)(H,182,220)(H,183,224)(H,184,227)(H,185,219)(H,186,232)(H,187,239)(H,188,238)(H,189,221)(H,190,225)(H,191,210)(H,192,230)(H,193,229)(H,194,236)(H,195,228)(H,196,233)(H,197,237)(H,212,213)(H4,163,164,166)/t85-,86-,87+,88+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-,127-,128-,129-/m0/s1
NNTUVPALHRZTKJ-BHNOSDEFSA-NNNTUVPALHRZTKJ-BHNOSDEFSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL524724 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL524724”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).